git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9513 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -1,70 +0,0 @@
|
|||||||
LAMMPS (1 Feb 2013)
|
|
||||||
# 2d polygon nparticle bodies
|
|
||||||
|
|
||||||
units lj
|
|
||||||
dimension 2
|
|
||||||
atom_style body nparticle 2 6
|
|
||||||
|
|
||||||
read_data data.body
|
|
||||||
orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
100 atoms
|
|
||||||
100 bodies
|
|
||||||
|
|
||||||
velocity all create 1.44 87287 loop geom
|
|
||||||
|
|
||||||
pair_style body 5.0
|
|
||||||
pair_coeff * * 1.0 1.0
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
|
|
||||||
fix 1 all nve/body
|
|
||||||
fix 2 all enforce2d
|
|
||||||
|
|
||||||
#compute 1 all body/local type 1 2 3
|
|
||||||
#dump 2 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4]
|
|
||||||
|
|
||||||
thermo 500
|
|
||||||
run 10000
|
|
||||||
Memory usage per processor = 3.13483 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 1.44 -0.63799525 0 0.78760475 -0.15028724
|
|
||||||
500 1.5537157 -1.5243356 0 0.013843001 0.2654775
|
|
||||||
1000 1.5681616 -1.8003444 0 -0.2478644 0.07601415
|
|
||||||
1500 1.6994347 -1.7246456 0 -0.04220525 0.3664501
|
|
||||||
2000 1.6587022 -1.6970163 0 -0.054901081 0.10137795
|
|
||||||
2500 1.7859516 -1.8212698 0 -0.053177671 0.35400181
|
|
||||||
3000 1.7865459 -1.730183 0 0.038497352 0.28330983
|
|
||||||
3500 2.0521408 -1.98222 0 0.049399375 0.088928245
|
|
||||||
4000 1.721448 -1.7409775 0 -0.036743968 0.12815274
|
|
||||||
4500 1.6189244 -1.7257177 0 -0.12298249 0.21501422
|
|
||||||
5000 1.5828072 -1.6501894 0 -0.083210213 0.33447691
|
|
||||||
5500 1.8562352 -1.7632936 0 0.074379269 0.24273308
|
|
||||||
6000 1.4818079 -1.6942298 0 -0.22723999 0.22470999
|
|
||||||
6500 1.5229137 -1.6249423 0 -0.11725778 -0.043041211
|
|
||||||
7000 1.5930761 -1.5349749 0 0.04217044 0.072621368
|
|
||||||
7500 1.7251412 -1.7620322 0 -0.05414237 -0.052083575
|
|
||||||
8000 1.7843737 -1.6422594 0 0.12427062 0.3924994
|
|
||||||
8500 1.9344759 -1.7880774 0 0.12705368 0.32652919
|
|
||||||
9000 1.6338929 -1.6889133 0 -0.071359354 0.3793827
|
|
||||||
9500 1.5180082 -1.7729127 0 -0.27008457 0.27223707
|
|
||||||
10000 1.6133128 -1.7939587 0 -0.19677903 0.18983194
|
|
||||||
Loop time of 2.04144 on 1 procs for 10000 steps with 100 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.81456 (88.8865)
|
|
||||||
Neigh time (%) = 0.0159652 (0.782058)
|
|
||||||
Comm time (%) = 0.0322905 (1.58175)
|
|
||||||
Outpt time (%) = 0.000332117 (0.0162688)
|
|
||||||
Other time (%) = 0.178286 (8.73338)
|
|
||||||
|
|
||||||
Nlocal: 100 ave 100 max 100 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 85 ave 85 max 85 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 424 ave 424 max 424 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 424
|
|
||||||
Ave neighs/atom = 4.24
|
|
||||||
Neighbor list builds = 795
|
|
||||||
Dangerous builds = 83
|
|
||||||
@ -1,70 +0,0 @@
|
|||||||
LAMMPS (1 Feb 2013)
|
|
||||||
# 2d polygon nparticle bodies
|
|
||||||
|
|
||||||
units lj
|
|
||||||
dimension 2
|
|
||||||
atom_style body nparticle 2 6
|
|
||||||
|
|
||||||
read_data data.body
|
|
||||||
orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
100 atoms
|
|
||||||
100 bodies
|
|
||||||
|
|
||||||
velocity all create 1.44 87287 loop geom
|
|
||||||
|
|
||||||
pair_style body 5.0
|
|
||||||
pair_coeff * * 1.0 1.0
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
|
|
||||||
fix 1 all nve/body
|
|
||||||
fix 2 all enforce2d
|
|
||||||
|
|
||||||
#compute 1 all body/local type 1 2 3
|
|
||||||
#dump 2 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4]
|
|
||||||
|
|
||||||
thermo 500
|
|
||||||
run 10000
|
|
||||||
Memory usage per processor = 3.10704 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 1.44 -0.63799525 0 0.78760475 -0.15028724
|
|
||||||
500 1.5537157 -1.5243356 0 0.013843001 0.2654775
|
|
||||||
1000 1.5681616 -1.8003444 0 -0.2478644 0.07601415
|
|
||||||
1500 1.6994347 -1.7246456 0 -0.042205239 0.36645011
|
|
||||||
2000 1.6586974 -1.6970115 0 -0.054901078 0.10137999
|
|
||||||
2500 1.7878623 -1.8213737 0 -0.051390011 0.35530747
|
|
||||||
3000 1.7043715 -1.6613359 0 0.025991881 0.27048518
|
|
||||||
3500 1.6313416 -1.5250929 0 0.089935264 0.10510436
|
|
||||||
4000 1.5883641 -1.7692022 0 -0.1967218 0.50882304
|
|
||||||
4500 1.5897207 -1.5634198 0 0.010403642 0.24598267
|
|
||||||
5000 1.4849734 -1.5512049 0 -0.081081244 -0.028399888
|
|
||||||
5500 1.6074988 -1.7000582 0 -0.10863448 0.42879191
|
|
||||||
6000 1.6106093 -1.5850749 0 0.0094282394 0.4115976
|
|
||||||
6500 1.8169151 -1.7996899 0 -0.00094400747 0.21677584
|
|
||||||
7000 1.5487579 -1.6028263 0 -0.069555913 0.23742891
|
|
||||||
7500 1.7231927 -1.8001082 0 -0.094147408 -0.016712191
|
|
||||||
8000 1.5832288 -1.7242109 0 -0.15681439 0.33204
|
|
||||||
8500 1.9002455 -1.866332 0 0.014911066 0.28393405
|
|
||||||
9000 1.5916225 -1.6032424 0 -0.027536096 0.48213053
|
|
||||||
9500 1.6326075 -1.7974673 0 -0.18118584 0.078132294
|
|
||||||
10000 1.3851677 -1.49406 0 -0.12274404 0.18606978
|
|
||||||
Loop time of 0.70715 on 4 procs for 10000 steps with 100 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.471205 (66.6343)
|
|
||||||
Neigh time (%) = 0.00455165 (0.643661)
|
|
||||||
Comm time (%) = 0.174367 (24.6578)
|
|
||||||
Outpt time (%) = 0.000492573 (0.069656)
|
|
||||||
Other time (%) = 0.0565341 (7.99463)
|
|
||||||
|
|
||||||
Nlocal: 25 ave 25 max 25 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 43.75 ave 48 max 40 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
|
||||||
Neighs: 101.5 ave 113 max 91 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 406
|
|
||||||
Ave neighs/atom = 4.06
|
|
||||||
Neighbor list builds = 805
|
|
||||||
Dangerous builds = 97
|
|
||||||
@ -1,122 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Big colloid particles and small LJ particles
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style sphere
|
|
||||||
dimension 2
|
|
||||||
|
|
||||||
lattice sq 0.01
|
|
||||||
Lattice spacing in x,y,z = 10 10 10
|
|
||||||
region box block 0 30 0 30 -0.5 0.5
|
|
||||||
create_box 2 box
|
|
||||||
Created orthogonal box = (0 0 -5) to (300 300 5)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 900 atoms
|
|
||||||
|
|
||||||
set group all type/fraction 2 0.96 23984
|
|
||||||
861 settings made for type/fraction
|
|
||||||
|
|
||||||
set type 1 mass 9
|
|
||||||
39 settings made for mass
|
|
||||||
set type 2 mass 1
|
|
||||||
861 settings made for mass
|
|
||||||
|
|
||||||
velocity all create 1.44 87287 loop geom
|
|
||||||
|
|
||||||
# multi neighbor and comm for efficiency
|
|
||||||
|
|
||||||
neighbor 1 multi
|
|
||||||
neigh_modify delay 0
|
|
||||||
communicate multi
|
|
||||||
|
|
||||||
# colloid potential
|
|
||||||
|
|
||||||
pair_style colloid 12.5
|
|
||||||
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
|
|
||||||
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
|
|
||||||
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
|
|
||||||
|
|
||||||
fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
|
|
||||||
fix 2 all enforce2d
|
|
||||||
|
|
||||||
dump 1 all atom 200 dump.colloid
|
|
||||||
|
|
||||||
thermo_style custom step temp epair etotal press vol
|
|
||||||
thermo 1000
|
|
||||||
|
|
||||||
timestep 0.005
|
|
||||||
|
|
||||||
run 50000
|
|
||||||
Memory usage per processor = 2.96579 Mbytes
|
|
||||||
Step Temp E_pair TotEng Press Volume
|
|
||||||
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
|
|
||||||
1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35
|
|
||||||
2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425
|
|
||||||
3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47
|
|
||||||
4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984
|
|
||||||
5000 2.1463273 0.012748525 2.156691 0.073994939 28660.577
|
|
||||||
6000 2.1073992 0.0076702482 2.1127279 0.097655994 21544.211
|
|
||||||
7000 2.0845788 -0.0022301947 2.0800324 0.1101457 17791.284
|
|
||||||
8000 2.0651397 0.0033390713 2.0661842 0.12822835 15494.655
|
|
||||||
9000 2.0578744 0.0021876274 2.0577755 0.14877329 13860.573
|
|
||||||
10000 2.050871 0.0074002268 2.0559924 0.16711807 12582.351
|
|
||||||
11000 2.0393903 0.02180458 2.0589289 0.21757395 11491.106
|
|
||||||
12000 2.0417078 0.014064648 2.0535038 0.21091044 10565.52
|
|
||||||
13000 2.0453265 0.0142046 2.0572586 0.23958431 9773.8989
|
|
||||||
14000 2.0241495 0.030159631 2.05206 0.25409138 9178.076
|
|
||||||
15000 2.0352822 0.019352462 2.0523732 0.26816816 8601.8792
|
|
||||||
16000 2.0396728 0.013649097 2.0510556 0.2897209 8117.7222
|
|
||||||
17000 2.0021829 0.051638556 2.0515968 0.35978072 7694.4722
|
|
||||||
18000 2.0323755 0.021980006 2.0520973 0.33886022 7331.3619
|
|
||||||
19000 2.012523 0.039400171 2.049687 0.38829143 7030.9065
|
|
||||||
20000 2.0210256 0.032912605 2.0516927 0.4026689 6790.5438
|
|
||||||
21000 2.0346845 0.01996079 2.0523846 0.40076736 6532.5103
|
|
||||||
22000 2.024663 0.027946479 2.0503599 0.42145195 6305.942
|
|
||||||
23000 2.019905 0.039007463 2.0566681 0.48378424 6097.1834
|
|
||||||
24000 2.0128761 0.043306652 2.0539462 0.49890589 5931.4039
|
|
||||||
25000 2.0426669 0.01677892 2.0571762 0.43582414 5761.8463
|
|
||||||
26000 2.0048718 0.055983728 2.0586279 0.56571575 5567.6133
|
|
||||||
27000 2.0444253 0.020459712 2.0626134 0.48337889 5415.7979
|
|
||||||
28000 1.9933145 0.065049949 2.0561496 0.54116421 5309.9562
|
|
||||||
29000 2.0046319 0.055203466 2.057608 0.59270605 5195.3249
|
|
||||||
30000 2.008193 0.057534886 2.0634966 0.601137 5072.6056
|
|
||||||
31000 1.999698 0.06580978 2.0632859 0.67924433 4956.2611
|
|
||||||
32000 2.0122296 0.055833298 2.0658271 0.59245863 4874.1707
|
|
||||||
33000 2.0007781 0.069519235 2.0680742 0.6326113 4802.2499
|
|
||||||
34000 2.0066804 0.064593938 2.0690447 0.63378518 4717.4744
|
|
||||||
35000 2.0326851 0.042701702 2.0731283 0.62301292 4626.0976
|
|
||||||
36000 2.024922 0.048686129 2.0713582 0.63389098 4542.6291
|
|
||||||
37000 1.9933918 0.084026218 2.0752031 0.72269199 4452.0399
|
|
||||||
38000 2.0286434 0.05351806 2.0799074 0.73016095 4351.0179
|
|
||||||
39000 2.0047353 0.070614231 2.073122 0.80274462 4289.5501
|
|
||||||
40000 2.0379085 0.038227025 2.0738712 0.71338936 4246.7929
|
|
||||||
41000 1.9952571 0.088622162 2.0816623 0.81307645 4200.0671
|
|
||||||
42000 2.0042363 0.073467747 2.0754771 0.79982857 4148.4054
|
|
||||||
43000 2.0189089 0.066082632 2.0827483 0.7951291 4081.3285
|
|
||||||
44000 2.0380445 0.051364672 2.0871447 0.77601424 4031.596
|
|
||||||
45000 2.0176888 0.071201051 2.086648 0.8814278 3973.177
|
|
||||||
46000 2.0315294 0.062175754 2.0914479 0.80448793 3920.2923
|
|
||||||
47000 1.999217 0.091219176 2.0882149 0.97776147 3870.1695
|
|
||||||
48000 2.0031904 0.091014449 2.0919791 0.9661011 3813.1611
|
|
||||||
49000 1.9880642 0.10889214 2.0947474 1.0234859 3760.5992
|
|
||||||
50000 2.0236194 0.078957514 2.1003284 0.99741945 3720.1333
|
|
||||||
Loop time of 8.99595 on 1 procs for 50000 steps with 900 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 4.17826 (46.446)
|
|
||||||
Neigh time (%) = 1.11062 (12.3457)
|
|
||||||
Comm time (%) = 0.42667 (4.74291)
|
|
||||||
Outpt time (%) = 0.171033 (1.90122)
|
|
||||||
Other time (%) = 3.10937 (34.5641)
|
|
||||||
|
|
||||||
Nlocal: 900 ave 900 max 900 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 564 ave 564 max 564 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 6061 ave 6061 max 6061 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 6061
|
|
||||||
Ave neighs/atom = 6.73444
|
|
||||||
Neighbor list builds = 3122
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,122 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Big colloid particles and small LJ particles
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style sphere
|
|
||||||
dimension 2
|
|
||||||
|
|
||||||
lattice sq 0.01
|
|
||||||
Lattice spacing in x,y,z = 10 10 10
|
|
||||||
region box block 0 30 0 30 -0.5 0.5
|
|
||||||
create_box 2 box
|
|
||||||
Created orthogonal box = (0 0 -5) to (300 300 5)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 900 atoms
|
|
||||||
|
|
||||||
set group all type/fraction 2 0.96 23984
|
|
||||||
861 settings made for type/fraction
|
|
||||||
|
|
||||||
set type 1 mass 9
|
|
||||||
39 settings made for mass
|
|
||||||
set type 2 mass 1
|
|
||||||
861 settings made for mass
|
|
||||||
|
|
||||||
velocity all create 1.44 87287 loop geom
|
|
||||||
|
|
||||||
# multi neighbor and comm for efficiency
|
|
||||||
|
|
||||||
neighbor 1 multi
|
|
||||||
neigh_modify delay 0
|
|
||||||
communicate multi
|
|
||||||
|
|
||||||
# colloid potential
|
|
||||||
|
|
||||||
pair_style colloid 12.5
|
|
||||||
pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5
|
|
||||||
pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0
|
|
||||||
pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5
|
|
||||||
|
|
||||||
fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1
|
|
||||||
fix 2 all enforce2d
|
|
||||||
|
|
||||||
dump 1 all atom 200 dump.colloid
|
|
||||||
|
|
||||||
thermo_style custom step temp epair etotal press vol
|
|
||||||
thermo 1000
|
|
||||||
|
|
||||||
timestep 0.005
|
|
||||||
|
|
||||||
run 50000
|
|
||||||
Memory usage per processor = 2.87079 Mbytes
|
|
||||||
Step Temp E_pair TotEng Press Volume
|
|
||||||
0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000
|
|
||||||
1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35
|
|
||||||
2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425
|
|
||||||
3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47
|
|
||||||
4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984
|
|
||||||
5000 2.1463273 0.01274853 2.156691 0.07399494 28660.577
|
|
||||||
6000 2.1073955 0.0076739854 2.1127279 0.09765736 21544.21
|
|
||||||
7000 2.084383 -0.002011532 2.0800555 0.11035732 17791.249
|
|
||||||
8000 2.0697462 -0.0035908236 2.0638557 0.12727264 15495.564
|
|
||||||
9000 2.0565713 0.005100289 2.0593865 0.14847835 13885.03
|
|
||||||
10000 2.0498621 0.0063267281 2.0539112 0.15879624 12601.99
|
|
||||||
11000 2.0438679 0.018955755 2.0605527 0.18959409 11490.646
|
|
||||||
12000 2.053458 0.0044167998 2.0555932 0.19336438 10572.921
|
|
||||||
13000 2.0429256 0.013698073 2.0543538 0.21707695 9791.7501
|
|
||||||
14000 2.0132501 0.042422704 2.0534359 0.27926827 9147.46
|
|
||||||
15000 2.0501152 0.0064708164 2.0543081 0.25954559 8659.5624
|
|
||||||
16000 2.0371395 0.017291634 2.0521676 0.27240923 8172.3226
|
|
||||||
17000 2.0267747 0.025623672 2.0501464 0.32046495 7767.5953
|
|
||||||
18000 2.0422824 0.014182115 2.0541954 0.30856342 7387.0945
|
|
||||||
19000 2.002713 0.050847562 2.0513354 0.3943075 7044.3881
|
|
||||||
20000 2.028578 0.02503956 2.0513636 0.35569094 6770.0283
|
|
||||||
21000 2.0222359 0.033814924 2.0538039 0.42126528 6523.5394
|
|
||||||
22000 2.0312713 0.024739786 2.0537541 0.41123899 6289.3329
|
|
||||||
23000 1.9999306 0.055831167 2.0535396 0.46845747 6092.6534
|
|
||||||
24000 2.0082371 0.050865049 2.0568708 0.45467368 5945.5344
|
|
||||||
25000 2.0184402 0.039542114 2.0557396 0.46077228 5776.9458
|
|
||||||
26000 2.0197538 0.046732692 2.0642423 0.57349226 5587.6764
|
|
||||||
27000 2.0225605 0.036043629 2.0563569 0.48998661 5465.5575
|
|
||||||
28000 2.0282806 0.029362245 2.0553892 0.46801488 5344.7841
|
|
||||||
29000 2.025716 0.035993945 2.0594592 0.53066607 5238.028
|
|
||||||
30000 2.0121673 0.054545747 2.0644773 0.62001526 5107.2201
|
|
||||||
31000 2.0208128 0.048119988 2.0666874 0.54439146 4994.3653
|
|
||||||
32000 2.0272104 0.045076806 2.0700348 0.63197584 4872.4903
|
|
||||||
33000 2.0107761 0.060072558 2.0686144 0.63025398 4766.141
|
|
||||||
34000 1.9980266 0.075358195 2.0711648 0.67880824 4677.1269
|
|
||||||
35000 2.0253327 0.048362443 2.0714448 0.64004324 4599.5201
|
|
||||||
36000 2.0118504 0.058973713 2.0685888 0.67459858 4529.9483
|
|
||||||
37000 2.0104548 0.065481203 2.0737022 0.80781793 4463.1985
|
|
||||||
38000 2.0125078 0.066003564 2.0762752 0.78305688 4377.6954
|
|
||||||
39000 2.0174905 0.063736966 2.0789858 0.70398438 4293.5819
|
|
||||||
40000 2.0275434 0.05243574 2.0777263 0.78595198 4236.8235
|
|
||||||
41000 1.9680044 0.10509725 2.070915 0.84301968 4224.0137
|
|
||||||
42000 2.0169009 0.071278882 2.0859388 0.78081027 4160.3455
|
|
||||||
43000 2.0404682 0.05026415 2.0884652 0.75914083 4061.9873
|
|
||||||
44000 2.016673 0.068784573 2.0832168 0.80476991 3996.8686
|
|
||||||
45000 1.9857998 0.10014888 2.0837422 0.90863992 3939.2325
|
|
||||||
46000 2.0071737 0.075441094 2.0803846 0.86595933 3918.6894
|
|
||||||
47000 2.0371945 0.055594532 2.0905255 0.88572726 3889.3681
|
|
||||||
48000 1.9981195 0.097729669 2.093629 1.0507251 3846.1939
|
|
||||||
49000 2.0047164 0.089245076 2.091734 0.96126669 3809.5319
|
|
||||||
50000 2.0028203 0.1069487 2.1075437 1.0114594 3741.7317
|
|
||||||
Loop time of 4.07413 on 4 procs for 50000 steps with 900 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.10861 (27.2108)
|
|
||||||
Neigh time (%) = 0.293286 (7.19874)
|
|
||||||
Comm time (%) = 0.97903 (24.0304)
|
|
||||||
Outpt time (%) = 0.13185 (3.23627)
|
|
||||||
Other time (%) = 1.56136 (38.3238)
|
|
||||||
|
|
||||||
Nlocal: 225 ave 241 max 200 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
||||||
Nghost: 301 ave 311 max 289 min
|
|
||||||
Histogram: 1 0 0 0 1 0 0 1 0 1
|
|
||||||
Neighs: 1463 ave 1565 max 1310 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 5852
|
|
||||||
Ave neighs/atom = 6.50222
|
|
||||||
Neighbor list builds = 3126
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -10,7 +10,7 @@ region box block 0 4 0 4 0 4
|
|||||||
create_box 1 box
|
create_box 1 box
|
||||||
create_atoms 1 box
|
create_atoms 1 box
|
||||||
mass 1 29.0
|
mass 1 29.0
|
||||||
change_box triclinic
|
change_box all triclinic
|
||||||
|
|
||||||
velocity all create 1.0 277387
|
velocity all create 1.0 277387
|
||||||
|
|
||||||
|
|||||||
@ -1,69 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Pure Cu crystal, structure created by LAMMPS, qeq off
|
|
||||||
|
|
||||||
units metal
|
|
||||||
atom_style charge
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
lattice fcc 3.615
|
|
||||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
|
||||||
region box block 0 4 0 4 0 4
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (14.46 14.46 14.46)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 256 atoms
|
|
||||||
mass 1 63.54
|
|
||||||
|
|
||||||
pair_style comb
|
|
||||||
pair_coeff * * ffield.comb Cu
|
|
||||||
|
|
||||||
neighbor 0.5 bin
|
|
||||||
neigh_modify every 1 delay 1 check yes
|
|
||||||
|
|
||||||
#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
|
|
||||||
#dump_modify 1 append yes element Cu
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
timestep 0.00020
|
|
||||||
|
|
||||||
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
|
|
||||||
thermo_modify norm yes
|
|
||||||
velocity all create 10.1 2398378
|
|
||||||
thermo 1
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 384.277 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
|
|
||||||
0 10.1 -8.502354 -8.5036544 -8.5036544 0 -870253.95 3023.4645 14.46 14.46 14.46 0
|
|
||||||
1 10.099586 -8.502354 -8.5036544 -8.5036544 0 -870253.93 3023.4645 14.46 14.46 14.46 0
|
|
||||||
2 10.098343 -8.502354 -8.5036542 -8.5036542 0 -870253.88 3023.4645 14.46 14.46 14.46 0
|
|
||||||
3 10.096272 -8.502354 -8.5036539 -8.5036539 0 -870253.79 3023.4645 14.46 14.46 14.46 0
|
|
||||||
4 10.093374 -8.502354 -8.5036536 -8.5036536 0 -870253.67 3023.4645 14.46 14.46 14.46 0
|
|
||||||
5 10.089648 -8.502354 -8.5036531 -8.5036531 0 -870253.51 3023.4645 14.46 14.46 14.46 0
|
|
||||||
6 10.085096 -8.502354 -8.5036525 -8.5036525 0 -870253.31 3023.4645 14.46 14.46 14.46 0
|
|
||||||
7 10.079718 -8.502354 -8.5036518 -8.5036518 0 -870253.08 3023.4645 14.46 14.46 14.46 0
|
|
||||||
8 10.073516 -8.502354 -8.503651 -8.503651 0 -870252.82 3023.4645 14.46 14.46 14.46 0
|
|
||||||
9 10.06649 -8.502354 -8.5036501 -8.5036501 0 -870252.52 3023.4645 14.46 14.46 14.46 0
|
|
||||||
10 10.058642 -8.502354 -8.5036491 -8.5036491 0 -870252.18 3023.4645 14.46 14.46 14.46 0
|
|
||||||
Loop time of 0.174859 on 1 procs for 10 steps with 256 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.174268 (99.6621)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000328779 (0.188025)
|
|
||||||
Outpt time (%) = 0.000133038 (0.0760827)
|
|
||||||
Other time (%) = 0.000128984 (0.0737648)
|
|
||||||
|
|
||||||
Nlocal: 256 ave 256 max 256 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 4375 ave 4375 max 4375 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 172544 ave 172544 max 172544 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 172544
|
|
||||||
Ave neighs/atom = 674
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,69 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Pure Cu crystal, structure created by LAMMPS, qeq off
|
|
||||||
|
|
||||||
units metal
|
|
||||||
atom_style charge
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
lattice fcc 3.615
|
|
||||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
|
||||||
region box block 0 4 0 4 0 4
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (14.46 14.46 14.46)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 256 atoms
|
|
||||||
mass 1 63.54
|
|
||||||
|
|
||||||
pair_style comb
|
|
||||||
pair_coeff * * ffield.comb Cu
|
|
||||||
|
|
||||||
neighbor 0.5 bin
|
|
||||||
neigh_modify every 1 delay 1 check yes
|
|
||||||
|
|
||||||
#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
|
|
||||||
#dump_modify 1 append yes element Cu
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
timestep 0.00020
|
|
||||||
|
|
||||||
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
|
|
||||||
thermo_modify norm yes
|
|
||||||
velocity all create 10.1 2398378
|
|
||||||
thermo 1
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 383.77 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
|
|
||||||
0 10.1 -8.502354 -8.5036544 -8.5036544 0 -870253.95 3023.4645 14.46 14.46 14.46 0
|
|
||||||
1 10.09959 -8.502354 -8.5036544 -8.5036544 0 -870253.93 3023.4645 14.46 14.46 14.46 0
|
|
||||||
2 10.098359 -8.502354 -8.5036542 -8.5036542 0 -870253.88 3023.4645 14.46 14.46 14.46 0
|
|
||||||
3 10.096308 -8.502354 -8.5036539 -8.5036539 0 -870253.79 3023.4645 14.46 14.46 14.46 0
|
|
||||||
4 10.093437 -8.502354 -8.5036536 -8.5036536 0 -870253.66 3023.4645 14.46 14.46 14.46 0
|
|
||||||
5 10.089747 -8.502354 -8.5036531 -8.5036531 0 -870253.49 3023.4645 14.46 14.46 14.46 0
|
|
||||||
6 10.085238 -8.502354 -8.5036525 -8.5036525 0 -870253.29 3023.4645 14.46 14.46 14.46 0
|
|
||||||
7 10.079911 -8.502354 -8.5036518 -8.5036518 0 -870253.06 3023.4645 14.46 14.46 14.46 0
|
|
||||||
8 10.073767 -8.502354 -8.503651 -8.503651 0 -870252.79 3023.4645 14.46 14.46 14.46 0
|
|
||||||
9 10.066807 -8.502354 -8.5036501 -8.5036501 0 -870252.48 3023.4645 14.46 14.46 14.46 0
|
|
||||||
10 10.059033 -8.502354 -8.5036491 -8.5036491 0 -870252.13 3023.4645 14.46 14.46 14.46 0
|
|
||||||
Loop time of 0.0476552 on 4 procs for 10 steps with 256 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0449591 (94.3424)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.0022549 (4.7317)
|
|
||||||
Outpt time (%) = 0.000302732 (0.635255)
|
|
||||||
Other time (%) = 0.000138521 (0.290674)
|
|
||||||
|
|
||||||
Nlocal: 64 ave 64 max 64 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 2971 ave 2971 max 2971 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 43136 ave 43136 max 43136 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 172544
|
|
||||||
Ave neighs/atom = 674
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,340 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
|
|
||||||
|
|
||||||
units metal
|
|
||||||
atom_style charge
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
read_data data.Cu2O
|
|
||||||
triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
1296 atoms
|
|
||||||
mass 1 63.54
|
|
||||||
group type1 type 1
|
|
||||||
864 atoms in group type1
|
|
||||||
compute charge1 type1 property/atom q
|
|
||||||
compute q1 type1 reduce ave c_charge1
|
|
||||||
mass 2 16.00
|
|
||||||
group type2 type 2
|
|
||||||
432 atoms in group type2
|
|
||||||
compute charge2 type2 property/atom q
|
|
||||||
compute q2 type2 reduce ave c_charge2
|
|
||||||
|
|
||||||
velocity all create 1.0 277387
|
|
||||||
|
|
||||||
pair_style comb
|
|
||||||
pair_coeff * * ffield.comb Cu O
|
|
||||||
|
|
||||||
neighbor 0.5 bin
|
|
||||||
neigh_modify every 20 delay 0 check no
|
|
||||||
|
|
||||||
timestep 0.00020
|
|
||||||
|
|
||||||
thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol
|
|
||||||
thermo_modify norm yes
|
|
||||||
thermo 1
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 all qeq/comb 1 0.0001
|
|
||||||
|
|
||||||
#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
|
|
||||||
#dump_modify 1 element Cu O
|
|
||||||
|
|
||||||
run 2
|
|
||||||
Memory usage per processor = 492.454 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
|
||||||
0 1 -5.307041 -5.3071702 -2.6165358 -2.6906344 0.65426811 -1.3085362 25.62 25.62 25.62 16816.568
|
|
||||||
1 1.0009873 -5.3550555 -5.3551848 -2.9567646 -2.3984202 0.65426879 -1.3085376 25.62 25.62 25.62 16816.568
|
|
||||||
2 1.0026929 -5.3550537 -5.3551832 -2.9567602 -2.3984231 0.65426936 -1.3085387 25.62 25.62 25.62 16816.568
|
|
||||||
Loop time of 0.759578 on 1 procs for 2 steps with 1296 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.101777 (13.3992)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.00014329 (0.0188644)
|
|
||||||
Outpt time (%) = 6.62804e-05 (0.00872595)
|
|
||||||
Other time (%) = 0.657591 (86.5732)
|
|
||||||
|
|
||||||
Nlocal: 1296 ave 1296 max 1296 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 8243 ave 8243 max 8243 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 810432 ave 810432 max 810432 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 810432
|
|
||||||
Ave neighs/atom = 625.333
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
unfix 1
|
|
||||||
fix 1 all box/relax aniso 0.0 vmax 0.001
|
|
||||||
minimize 1.0e-14 1.0e-20 1000 10000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 493.751 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
|
||||||
2 1.0026929 -5.3334035 -5.333533 -2.9696799 -2.3638531 0.65426936 -1.3085387 25.62 25.62 25.62 16816.568
|
|
||||||
3 1.0026929 -5.3366561 -5.3367856 -2.9701261 -2.3666596 0.65426936 -1.3085387 25.594382 25.59438 25.59438 16766.17
|
|
||||||
4 1.0026929 -5.3398622 -5.3399917 -2.9705203 -2.3694714 0.65426936 -1.3085387 25.568763 25.56876 25.56876 16715.873
|
|
||||||
5 1.0026929 -5.3430214 -5.3431509 -2.9708622 -2.3722886 0.65426936 -1.3085387 25.543145 25.543141 25.54314 16665.677
|
|
||||||
6 1.0026929 -5.346133 -5.3462625 -2.9711512 -2.3751113 0.65426936 -1.3085387 25.517527 25.517521 25.51752 16615.581
|
|
||||||
7 1.0026929 -5.3491964 -5.349326 -2.9713866 -2.3779393 0.65426936 -1.3085387 25.491909 25.491901 25.4919 16565.585
|
|
||||||
8 1.0026929 -5.3522113 -5.3523408 -2.971568 -2.3807728 0.65426936 -1.3085387 25.46629 25.466281 25.46628 16515.69
|
|
||||||
9 1.0026929 -5.3660227 -5.3661522 -2.9825701 -2.3835821 0.65426936 -1.3085387 25.440672 25.440662 25.44066 16465.896
|
|
||||||
10 1.0026929 -5.4362377 -5.4363673 -3.0499986 -2.3863686 0.65426936 -1.3085387 25.415054 25.415042 25.41504 16416.201
|
|
||||||
11 1.0026929 -5.5662016 -5.5663312 -3.1771711 -2.3891601 0.65426936 -1.3085387 25.389436 25.389422 25.38942 16366.607
|
|
||||||
12 1.0026929 -5.7519309 -5.7520604 -3.360104 -2.3919564 0.65426936 -1.3085387 25.363818 25.363802 25.3638 16317.113
|
|
||||||
13 1.0026929 -5.9874068 -5.9875363 -3.5927786 -2.3947577 0.65426936 -1.3085387 25.3382 25.338183 25.33818 16267.718
|
|
||||||
14 1.0026929 -6.2647792 -6.2649087 -3.8673448 -2.3975639 0.65426936 -1.3085387 25.312582 25.312563 25.31256 16218.423
|
|
||||||
15 1.0026929 -6.5746359 -6.5747654 -4.1743903 -2.400375 0.65426936 -1.3085387 25.286963 25.286943 25.28694 16169.228
|
|
||||||
16 1.0026929 -6.9063303 -6.9064598 -4.5032687 -2.4031911 0.65426936 -1.3085387 25.261343 25.261323 25.26132 16120.131
|
|
||||||
17 1.0026929 -7.2483579 -7.2484874 -4.8424753 -2.4060121 0.65426936 -1.3085387 25.235723 25.235703 25.2357 16071.134
|
|
||||||
18 1.0026929 -7.5887656 -7.5888951 -5.1800571 -2.408838 0.65426936 -1.3085387 25.210104 25.210083 25.21008 16022.236
|
|
||||||
19 1.0026929 -7.9155773 -7.9157068 -5.504038 -2.4116688 0.65426936 -1.3085387 25.184484 25.184463 25.18446 15973.438
|
|
||||||
20 1.0026929 -8.217244 -8.2173735 -5.8028522 -2.4145213 0.65426936 -1.3085387 25.158864 25.158844 25.15884 15924.739
|
|
||||||
21 1.0026929 -8.4831885 -8.483318 -6.0657645 -2.4175535 0.65426936 -1.3085387 25.133244 25.133224 25.133221 15876.139
|
|
||||||
22 1.0026929 -8.7037271 -8.7038566 -6.2832612 -2.4205954 0.65426936 -1.3085387 25.107624 25.107605 25.107602 15827.639
|
|
||||||
23 1.0026929 -8.8709155 -8.8710451 -6.4474006 -2.4236444 0.65426936 -1.3085387 25.082004 25.081986 25.081984 15779.238
|
|
||||||
24 1.0026929 -8.978681 -8.9788105 -6.55211 -2.4267005 0.65426936 -1.3085387 25.056384 25.056368 25.056366 15730.937
|
|
||||||
25 1.0026929 -9.0230511 -9.0231807 -6.593417 -2.4297637 0.65426936 -1.3085387 25.030764 25.030751 25.030749 15682.736
|
|
||||||
26 1.0026929 -9.0240292 -9.0241587 -6.5940118 -2.430147 0.65426936 -1.3085387 25.027561 25.027551 25.027549 15676.72
|
|
||||||
27 1.0026929 -9.0241357 -9.0242652 -6.5939267 -2.4303385 0.65426936 -1.3085387 25.02596 25.025952 25.025951 15673.715
|
|
||||||
28 1.0026929 -9.0241365 -9.024266 -6.5939394 -2.4303265 0.65426936 -1.3085387 25.026059 25.026052 25.026051 15673.902
|
|
||||||
29 1.0026929 -9.0241365 -9.024266 -6.5939394 -2.4303265 0.65426936 -1.3085387 25.026059 25.026052 25.026051 15673.902
|
|
||||||
Loop time of 5.88834 on 1 procs for 27 steps with 1296 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = linesearch alpha is zero
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-5.33353304985 -9.02426597894 -9.02426597894
|
|
||||||
Force two-norm initial, final = 2433.53 179.132
|
|
||||||
Force max component initial, final = 1405.03 103.699
|
|
||||||
Final line search alpha, max atom move = 2.94289e-10 3.05176e-08
|
|
||||||
Iterations, force evaluations = 27 57
|
|
||||||
|
|
||||||
Pair time (%) = 5.50607 (93.508)
|
|
||||||
Neigh time (%) = 0.363057 (6.16569)
|
|
||||||
Comm time (%) = 0.00463033 (0.0786355)
|
|
||||||
Outpt time (%) = 0.000666857 (0.011325)
|
|
||||||
Other time (%) = 0.0139146 (0.236307)
|
|
||||||
|
|
||||||
Nlocal: 1296 ave 1296 max 1296 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 8243 ave 8243 max 8243 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 862272 ave 862272 max 862272 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 862272
|
|
||||||
Ave neighs/atom = 665.333
|
|
||||||
Neighbor list builds = 4
|
|
||||||
Dangerous builds = 0
|
|
||||||
min_modify dmax 0.2 line quadratic
|
|
||||||
|
|
||||||
unfix 1
|
|
||||||
fix 1 all nve
|
|
||||||
run 1
|
|
||||||
Memory usage per processor = 492.631 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
|
||||||
29 1.0026929 -9.0241365 -9.024266 -6.5939394 -2.4303265 0.63678555 -1.2735711 25.026059 25.026052 25.026051 15673.902
|
|
||||||
30 0.88741647 -9.0386219 -9.0387365 -6.7151088 -2.3236278 0.63678579 -1.2735716 25.026059 25.026052 25.026051 15673.902
|
|
||||||
Loop time of 0.476254 on 1 procs for 1 steps with 1296 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.100822 (21.1698)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 6.79493e-05 (0.0142674)
|
|
||||||
Outpt time (%) = 2.69413e-05 (0.00565692)
|
|
||||||
Other time (%) = 0.375337 (78.8103)
|
|
||||||
|
|
||||||
Nlocal: 1296 ave 1296 max 1296 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 8243 ave 8243 max 8243 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 862272 ave 862272 max 862272 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 862272
|
|
||||||
Ave neighs/atom = 665.333
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
unfix 1
|
|
||||||
unfix 2
|
|
||||||
#undump 1
|
|
||||||
|
|
||||||
### copy lines after this to any input script for elastic calculations ###
|
|
||||||
## Elastic constants calculations: strain box, measure box stress
|
|
||||||
## strain x, measure s_x, s_y, s_z, s_yz:
|
|
||||||
## calculates C11, C12, C13 and C14
|
|
||||||
|
|
||||||
fix 2 all deform 1 x scale 1.0001 remap x
|
|
||||||
compute perfx all stress/atom pair
|
|
||||||
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
|
|
||||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:471)
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 492.89 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
|
||||||
30 25.026059 25.026052 25.026051 0 0 0 -1.504334e+08 -1.5326204e+08 -1.5372549e+08 1064068.9 -599765.62 414723.34
|
|
||||||
31 25.026309 25.026052 25.026051 0 0 0 -1.504334e+08 -1.5326204e+08 -1.5372549e+08 1064068.9 -599765.62 414723.34
|
|
||||||
32 25.026559 25.026052 25.026051 0 0 0 65979938 -45173439 -45636876 1064082.2 -599660.21 414715.59
|
|
||||||
33 25.02681 25.026052 25.026051 0 0 0 2.8240082e+08 62914604 62451183 1064095.4 -599554.81 414707.84
|
|
||||||
34 25.02706 25.026052 25.026051 0 0 0 4.98829e+08 1.7100197e+08 1.7053856e+08 1064108.6 -599449.41 414700.08
|
|
||||||
35 25.02731 25.026052 25.026051 0 0 0 7.1526424e+08 2.7908854e+08 2.7862515e+08 1064121.9 -599344.01 414692.33
|
|
||||||
36 25.02756 25.026052 25.026051 0 0 0 9.3170631e+08 3.8717419e+08 3.8671082e+08 1064135.1 -599238.61 414684.58
|
|
||||||
37 25.027811 25.026052 25.026051 0 0 0 1.148155e+09 4.9525881e+08 4.9479545e+08 1064148.4 -599133.22 414676.83
|
|
||||||
38 25.028061 25.026052 25.026051 0 0 0 1.36461e+09 6.0334227e+08 6.0287893e+08 1064161.6 -599027.84 414669.08
|
|
||||||
39 25.028311 25.026052 25.026051 0 0 0 1.5810711e+09 7.1142446e+08 7.1096114e+08 1064174.9 -598922.45 414661.33
|
|
||||||
40 25.028561 25.026052 25.026051 0 0 0 1.7975381e+09 8.1950525e+08 8.1904196e+08 1064188.2 -598817.07 414653.58
|
|
||||||
Loop time of 1.1738 on 1 procs for 10 steps with 1296 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.16988 (99.6661)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000679731 (0.0579088)
|
|
||||||
Outpt time (%) = 0.00296259 (0.252394)
|
|
||||||
Other time (%) = 0.000277042 (0.0236022)
|
|
||||||
|
|
||||||
Nlocal: 1296 ave 1296 max 1296 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 8243 ave 8243 max 8243 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 862272 ave 862272 max 862272 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 862272
|
|
||||||
Ave neighs/atom = 665.333
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
## strain z, measure s_z: calculates C33
|
|
||||||
|
|
||||||
fix 2 all deform 1 z scale 1.0001 remap x
|
|
||||||
compute perfz all stress/atom pair
|
|
||||||
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 493.407 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
|
||||||
40 25.028561 25.026052 25.026051 0 0 0 2.0140107e+09 9.2758454e+08 9.2712126e+08 1064201.4 -598711.69 414645.83
|
|
||||||
41 25.028561 25.026052 25.026302 0 0 0 2.0140107e+09 9.2758454e+08 9.2712126e+08 1064201.4 -598711.69 414645.83
|
|
||||||
42 25.028561 25.026052 25.026552 0 0 0 2.1220992e+09 1.0356731e+09 1.1435342e+09 1064179.7 -598601.58 414637.81
|
|
||||||
43 25.028561 25.026052 25.026802 0 0 0 2.2301859e+09 1.1437611e+09 1.3599535e+09 1064158 -598491.46 414629.79
|
|
||||||
44 25.028561 25.026052 25.027052 0 0 0 2.3382708e+09 1.2518485e+09 1.576379e+09 1064136.3 -598381.35 414621.77
|
|
||||||
45 25.028561 25.026052 25.027303 0 0 0 2.4463536e+09 1.359935e+09 1.7928103e+09 1064114.7 -598271.25 414613.74
|
|
||||||
46 25.028561 25.026052 25.027553 0 0 0 2.5544344e+09 1.4680207e+09 2.0092472e+09 1064093 -598161.15 414605.7
|
|
||||||
47 25.028561 25.026052 25.027803 0 0 0 2.662513e+09 1.5761053e+09 2.2256896e+09 1064071.3 -598051.06 414597.67
|
|
||||||
48 25.028561 25.026052 25.028053 0 0 0 2.7705891e+09 1.6841887e+09 2.4421371e+09 1064049.6 -597940.97 414589.63
|
|
||||||
49 25.028561 25.026052 25.028304 0 0 0 2.8786629e+09 1.7922709e+09 2.6585895e+09 1064027.9 -597830.89 414581.58
|
|
||||||
50 25.028561 25.026052 25.028554 0 0 0 2.986734e+09 1.9003517e+09 2.8750466e+09 1064006.2 -597720.81 414573.53
|
|
||||||
Loop time of 1.17224 on 1 procs for 10 steps with 1296 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.16836 (99.6691)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000671864 (0.0573147)
|
|
||||||
Outpt time (%) = 0.00293803 (0.250635)
|
|
||||||
Other time (%) = 0.000269175 (0.0229625)
|
|
||||||
|
|
||||||
Nlocal: 1296 ave 1296 max 1296 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 8243 ave 8243 max 8243 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 862272 ave 862272 max 862272 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 862272
|
|
||||||
Ave neighs/atom = 665.333
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
## strain yz, measure s_yz: calculates C44
|
|
||||||
|
|
||||||
fix 2 all deform 1 yz erate 0.0001 remap x
|
|
||||||
compute perfyz all stress/atom pair
|
|
||||||
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 493.924 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
|
||||||
50 25.028561 25.026052 25.028554 0 0 0 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.5 -597610.74 414565.48
|
|
||||||
51 25.028561 25.026052 25.028554 0 0 5.0057108e-07 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.5 -597610.74 414565.48
|
|
||||||
52 25.028561 25.026052 25.028554 0 0 1.0011422e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.5 -597610.79 631065.93
|
|
||||||
53 25.028561 25.026052 25.028554 0 0 1.5017132e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.5 -597610.83 847566.39
|
|
||||||
54 25.028561 25.026052 25.028554 0 0 2.0022843e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.5 -597610.88 1064066.8
|
|
||||||
55 25.028561 25.026052 25.028554 0 0 2.5028554e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597610.93 1280567.3
|
|
||||||
56 25.028561 25.026052 25.028554 0 0 3.0034265e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597610.97 1497067.7
|
|
||||||
57 25.028561 25.026052 25.028554 0 0 3.5039975e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597611.02 1713568.2
|
|
||||||
58 25.028561 25.026052 25.028554 0 0 4.0045686e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597611.06 1930068.7
|
|
||||||
59 25.028561 25.026052 25.028554 0 0 4.5051397e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597611.11 2146569.1
|
|
||||||
60 25.028561 25.026052 25.028554 0 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597611.16 2363069.6
|
|
||||||
Loop time of 1.17218 on 1 procs for 10 steps with 1296 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.16831 (99.6701)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000669956 (0.0571549)
|
|
||||||
Outpt time (%) = 0.00293446 (0.250342)
|
|
||||||
Other time (%) = 0.000262737 (0.0224145)
|
|
||||||
|
|
||||||
Nlocal: 1296 ave 1296 max 1296 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 8243 ave 8243 max 8243 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 862272 ave 862272 max 862272 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 862272
|
|
||||||
Ave neighs/atom = 665.333
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
## strain xy, measure s_xy: calculates C66
|
|
||||||
|
|
||||||
fix 2 all deform 1 xy erate 0.0001 remap x
|
|
||||||
compute perfxy all stress/atom pair
|
|
||||||
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 494.441 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
|
||||||
60 25.028561 25.026052 25.028554 0 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597611.2 2579570
|
|
||||||
61 25.028561 25.026052 25.028554 5.0052105e-07 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1063984.6 -597611.2 2579570
|
|
||||||
62 25.028561 25.026052 25.028554 1.0010421e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1280463.3 -597611.17 2579570
|
|
||||||
63 25.028561 25.026052 25.028554 1.5015631e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1496942 -597611.15 2579570
|
|
||||||
64 25.028561 25.026052 25.028554 2.0020842e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1713420.7 -597611.12 2579570.1
|
|
||||||
65 25.028561 25.026052 25.028554 2.5026052e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 1929899.5 -597611.09 2579570.1
|
|
||||||
66 25.028561 25.026052 25.028554 3.0031263e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 2146378.2 -597611.06 2579570.1
|
|
||||||
67 25.028561 25.026052 25.028554 3.5036473e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 2362856.9 -597611.03 2579570.1
|
|
||||||
68 25.028561 25.026052 25.028554 4.0041684e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 2579335.6 -597611 2579570.1
|
|
||||||
69 25.028561 25.026052 25.028554 4.5046894e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 2795814.4 -597610.97 2579570.1
|
|
||||||
70 25.028561 25.026052 25.028554 5.0052105e-06 0 5.0057108e-06 3.0948025e+09 2.008431e+09 3.0915082e+09 3012293.1 -597610.95 2579570.1
|
|
||||||
Loop time of 1.17232 on 1 procs for 10 steps with 1296 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.16846 (99.6703)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000672817 (0.0573919)
|
|
||||||
Outpt time (%) = 0.00292802 (0.249763)
|
|
||||||
Other time (%) = 0.000264168 (0.0225338)
|
|
||||||
|
|
||||||
Nlocal: 1296 ave 1296 max 1296 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 8243 ave 8243 max 8243 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 862272 ave 862272 max 862272 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 862272
|
|
||||||
Ave neighs/atom = 665.333
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,342 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Cu2O crystal, qeq on, minimizes, then calculates elastic constants
|
|
||||||
|
|
||||||
units metal
|
|
||||||
atom_style charge
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
read_data data.Cu2O
|
|
||||||
triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
1296 atoms
|
|
||||||
mass 1 63.54
|
|
||||||
group type1 type 1
|
|
||||||
864 atoms in group type1
|
|
||||||
compute charge1 type1 property/atom q
|
|
||||||
compute q1 type1 reduce ave c_charge1
|
|
||||||
mass 2 16.00
|
|
||||||
group type2 type 2
|
|
||||||
432 atoms in group type2
|
|
||||||
compute charge2 type2 property/atom q
|
|
||||||
compute q2 type2 reduce ave c_charge2
|
|
||||||
|
|
||||||
velocity all create 1.0 277387
|
|
||||||
|
|
||||||
pair_style comb
|
|
||||||
pair_coeff * * ffield.comb Cu O
|
|
||||||
|
|
||||||
neighbor 0.5 bin
|
|
||||||
neigh_modify every 20 delay 0 check no
|
|
||||||
|
|
||||||
timestep 0.00020
|
|
||||||
|
|
||||||
thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol
|
|
||||||
thermo_modify norm yes
|
|
||||||
thermo 1
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 all qeq/comb 1 0.0001
|
|
||||||
|
|
||||||
#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz
|
|
||||||
#dump_modify 1 element Cu O
|
|
||||||
|
|
||||||
run 2
|
|
||||||
Memory usage per processor = 412.257 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
|
||||||
0 1 -5.307041 -5.3071702 -2.6165358 -2.6906344 0.65350507 -1.3070101 25.62 25.62 25.62 16816.568
|
|
||||||
1 1.0020305 -5.3673359 -5.3674653 -2.9542297 -2.4132356 0.65350576 -1.3070115 25.62 25.62 25.62 16816.568
|
|
||||||
2 1.0060932 -5.3673341 -5.367464 -2.9542249 -2.4132391 0.65350631 -1.3070126 25.62 25.62 25.62 16816.568
|
|
||||||
Loop time of 0.199257 on 4 procs for 2 steps with 1296 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.025626 (12.8608)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000734687 (0.368714)
|
|
||||||
Outpt time (%) = 6.24657e-05 (0.0313494)
|
|
||||||
Other time (%) = 0.172834 (86.7391)
|
|
||||||
|
|
||||||
Nlocal: 324 ave 324 max 324 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 4943 ave 4943 max 4943 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 202608 ave 202608 max 202608 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 810432
|
|
||||||
Ave neighs/atom = 625.333
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
unfix 1
|
|
||||||
fix 1 all box/relax aniso 0.0 vmax 0.001
|
|
||||||
minimize 1.0e-14 1.0e-20 1000 10000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 413.442 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
|
||||||
2 1.0060932 -5.3330786 -5.3332085 -2.974622 -2.3585866 0.65350631 -1.3070126 25.62 25.62 25.62 16816.568
|
|
||||||
3 1.0060932 -5.3363314 -5.3364614 -2.9750737 -2.3613876 0.65350631 -1.3070126 25.594384 25.59438 25.594381 16766.172
|
|
||||||
4 1.0060932 -5.3395378 -5.3396678 -2.9754737 -2.3641941 0.65350631 -1.3070126 25.568768 25.56876 25.568762 16715.877
|
|
||||||
5 1.0060932 -5.3426973 -5.3428272 -2.9758213 -2.3670059 0.65350631 -1.3070126 25.543152 25.54314 25.543143 16665.683
|
|
||||||
6 1.0060932 -5.3458091 -5.3459391 -2.976116 -2.3698231 0.65350631 -1.3070126 25.517536 25.51752 25.517525 16615.589
|
|
||||||
7 1.0060932 -5.3488729 -5.3490029 -2.9763572 -2.3726457 0.65350631 -1.3070126 25.49192 25.4919 25.491906 16565.596
|
|
||||||
8 1.0060932 -5.3518881 -5.352018 -2.9765443 -2.3754737 0.65350631 -1.3070126 25.466304 25.46628 25.466287 16515.703
|
|
||||||
9 1.0060932 -5.3656903 -5.3658203 -2.9875426 -2.3782777 0.65350631 -1.3070126 25.440688 25.44066 25.440668 16465.91
|
|
||||||
10 1.0060932 -5.4358893 -5.4360193 -3.0549604 -2.3810589 0.65350631 -1.3070126 25.415072 25.41504 25.415049 16416.218
|
|
||||||
11 1.0060932 -5.5658375 -5.5659675 -3.1821225 -2.383845 0.65350631 -1.3070126 25.389457 25.38942 25.389431 16366.626
|
|
||||||
12 1.0060932 -5.7515526 -5.7516825 -3.3650465 -2.386636 0.65350631 -1.3070126 25.363842 25.3638 25.363812 16317.134
|
|
||||||
13 1.0060932 -5.9870179 -5.9871478 -3.5977159 -2.389432 0.65350631 -1.3070126 25.338226 25.33818 25.338193 16267.742
|
|
||||||
14 1.0060932 -6.2643867 -6.2645166 -3.8722838 -2.3922328 0.65350631 -1.3070126 25.312609 25.31256 25.312574 16218.448
|
|
||||||
15 1.0060932 -6.5742496 -6.5743796 -4.1793409 -2.3950387 0.65350631 -1.3070126 25.286991 25.28694 25.286955 16169.253
|
|
||||||
16 1.0060932 -6.9059598 -6.9060897 -4.5082402 -2.3978495 0.65350631 -1.3070126 25.261372 25.26132 25.261335 16120.158
|
|
||||||
17 1.0060932 -7.2480121 -7.248142 -4.8474768 -2.4006652 0.65350631 -1.3070126 25.235753 25.2357 25.235715 16071.161
|
|
||||||
18 1.0060932 -7.5884527 -7.5885827 -5.1850968 -2.4034859 0.65350631 -1.3070126 25.210133 25.21008 25.210095 16022.263
|
|
||||||
19 1.0060932 -7.9153023 -7.9154322 -5.5091208 -2.4063115 0.65350631 -1.3070126 25.184513 25.18446 25.184476 15973.465
|
|
||||||
20 1.0060932 -8.2170093 -8.2171392 -5.8079805 -2.4091587 0.65350631 -1.3070126 25.158893 25.158841 25.158856 15924.766
|
|
||||||
21 1.0060932 -8.4829952 -8.4831252 -6.0709401 -2.4121851 0.65350631 -1.3070126 25.133273 25.133223 25.133237 15876.167
|
|
||||||
22 1.0060932 -8.7035764 -8.7037064 -6.2884852 -2.4152212 0.65350631 -1.3070126 25.107653 25.107605 25.107619 15827.668
|
|
||||||
23 1.0060932 -8.8708084 -8.8709383 -6.4526739 -2.4182644 0.65350631 -1.3070126 25.082033 25.081988 25.082001 15779.269
|
|
||||||
24 1.0060932 -8.9786185 -8.9787484 -6.5574338 -2.4213146 0.65350631 -1.3070126 25.056413 25.056373 25.056384 15730.97
|
|
||||||
25 1.0060932 -9.0230363 -9.0231663 -6.5987945 -2.4243718 0.65350631 -1.3070126 25.030793 25.030761 25.03077 15682.774
|
|
||||||
26 1.0060932 -9.0240207 -9.0241507 -6.5993965 -2.4247541 0.65350631 -1.3070126 25.027591 25.027564 25.027572 15676.761
|
|
||||||
27 1.0060932 -9.0241307 -9.0242606 -6.5993156 -2.424945 0.65350631 -1.3070126 25.02599 25.02597 25.025976 15673.76
|
|
||||||
28 1.0060932 -9.0241311 -9.024261 -6.5993219 -2.4249391 0.65350631 -1.3070126 25.026038 25.02602 25.026025 15673.853
|
|
||||||
29 1.0060932 -9.0241311 -9.0242611 -6.5993235 -2.4249376 0.65350631 -1.3070126 25.02605 25.026033 25.026038 15673.876
|
|
||||||
30 1.0060932 -9.0241312 -9.0242611 -6.5993242 -2.4249369 0.65350631 -1.3070126 25.026056 25.026039 25.026044 15673.888
|
|
||||||
31 1.0060932 -9.0241312 -9.0242611 -6.5993242 -2.4249369 0.65350631 -1.3070126 25.026056 25.026039 25.026044 15673.888
|
|
||||||
Loop time of 2.31824 on 4 procs for 29 steps with 1296 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = linesearch alpha is zero
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-5.33320852891 -9.02426111934 -9.02426111934
|
|
||||||
Force two-norm initial, final = 2433.86 193.581
|
|
||||||
Force max component initial, final = 1405.28 113.287
|
|
||||||
Final line search alpha, max atom move = 2.69382e-10 3.05176e-08
|
|
||||||
Iterations, force evaluations = 29 83
|
|
||||||
|
|
||||||
Pair time (%) = 2.07482 (89.4999)
|
|
||||||
Neigh time (%) = 0.173133 (7.46831)
|
|
||||||
Comm time (%) = 0.0567805 (2.44929)
|
|
||||||
Outpt time (%) = 0.000948668 (0.0409219)
|
|
||||||
Other time (%) = 0.0125538 (0.541521)
|
|
||||||
|
|
||||||
Nlocal: 324 ave 331 max 321 min
|
|
||||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
||||||
Nghost: 4943 ave 4946 max 4936 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 215568 ave 220160 max 213600 min
|
|
||||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 862272
|
|
||||||
Ave neighs/atom = 665.333
|
|
||||||
Neighbor list builds = 4
|
|
||||||
Dangerous builds = 0
|
|
||||||
min_modify dmax 0.2 line quadratic
|
|
||||||
|
|
||||||
unfix 1
|
|
||||||
fix 1 all nve
|
|
||||||
run 1
|
|
||||||
Memory usage per processor = 412.415 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume
|
|
||||||
31 1.0060932 -9.0241312 -9.0242611 -6.5993242 -2.4249369 0.63638209 -1.2727642 25.026056 25.026039 25.026044 15673.888
|
|
||||||
32 0.89047585 -9.039436 -9.0395511 -6.7149991 -2.3245519 0.63638241 -1.2727648 25.026056 25.026039 25.026044 15673.888
|
|
||||||
Loop time of 0.12376 on 4 procs for 1 steps with 1296 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0256067 (20.6905)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000612259 (0.494713)
|
|
||||||
Outpt time (%) = 9.44734e-05 (0.0763357)
|
|
||||||
Other time (%) = 0.097447 (78.7384)
|
|
||||||
|
|
||||||
Nlocal: 324 ave 331 max 321 min
|
|
||||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
||||||
Nghost: 4943 ave 4946 max 4936 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 215568 ave 220160 max 213600 min
|
|
||||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 862272
|
|
||||||
Ave neighs/atom = 665.333
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
unfix 1
|
|
||||||
unfix 2
|
|
||||||
#undump 1
|
|
||||||
|
|
||||||
### copy lines after this to any input script for elastic calculations ###
|
|
||||||
## Elastic constants calculations: strain box, measure box stress
|
|
||||||
## strain x, measure s_x, s_y, s_z, s_yz:
|
|
||||||
## calculates C11, C12, C13 and C14
|
|
||||||
|
|
||||||
fix 2 all deform 1 x scale 1.0001 remap x
|
|
||||||
compute perfx all stress/atom pair
|
|
||||||
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
|
|
||||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:471)
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 412.652 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
|
||||||
32 25.026056 25.026039 25.026044 0 0 0 -1.6161297e+08 -1.6914237e+08 -1.6702142e+08 1071968.8 1327464.7 391905.86
|
|
||||||
33 25.026307 25.026039 25.026044 0 0 0 -1.6161297e+08 -1.6914237e+08 -1.6702142e+08 1071968.8 1327464.7 391905.86
|
|
||||||
34 25.026557 25.026039 25.026044 0 0 0 54810325 -61048772 -58927789 1071982.1 1327546.1 391898.77
|
|
||||||
35 25.026807 25.026039 25.026044 0 0 0 2.7124117e+08 47044270 49165285 1071995.3 1327627.6 391891.69
|
|
||||||
36 25.027057 25.026039 25.026044 0 0 0 4.8767934e+08 1.5513664e+08 1.5725769e+08 1072008.6 1327709.1 391884.6
|
|
||||||
37 25.027308 25.026039 25.026044 0 0 0 7.0412458e+08 2.6322823e+08 2.653493e+08 1072021.8 1327790.5 391877.51
|
|
||||||
38 25.027558 25.026039 25.026044 0 0 0 9.2057666e+08 3.713189e+08 3.7344e+08 1072035.1 1327872 391870.43
|
|
||||||
39 25.027808 25.026039 25.026044 0 0 0 1.1370353e+09 4.7940855e+08 4.8152966e+08 1072048.4 1327953.4 391863.34
|
|
||||||
40 25.028058 25.026039 25.026044 0 0 0 1.3535004e+09 5.8749704e+08 5.8961818e+08 1072061.7 1328034.8 391856.26
|
|
||||||
41 25.028309 25.026039 25.026044 0 0 0 1.5699715e+09 6.9558428e+08 6.9770543e+08 1072075 1328116.2 391849.18
|
|
||||||
42 25.028559 25.026039 25.026044 0 0 0 1.7864486e+09 8.0367013e+08 8.057913e+08 1072088.3 1328197.7 391842.09
|
|
||||||
Loop time of 0.310848 on 4 procs for 10 steps with 1296 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.299549 (96.3652)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.00796747 (2.56314)
|
|
||||||
Outpt time (%) = 0.00319105 (1.02656)
|
|
||||||
Other time (%) = 0.00014019 (0.0450993)
|
|
||||||
|
|
||||||
Nlocal: 324 ave 331 max 321 min
|
|
||||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
||||||
Nghost: 4943 ave 4946 max 4936 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 215568 ave 220160 max 213600 min
|
|
||||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 862272
|
|
||||||
Ave neighs/atom = 665.333
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
## strain z, measure s_z: calculates C33
|
|
||||||
|
|
||||||
fix 2 all deform 1 z scale 1.0001 remap x
|
|
||||||
compute perfz all stress/atom pair
|
|
||||||
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 413.126 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
|
||||||
42 25.028559 25.026039 25.026044 0 0 0 2.0029313e+09 9.1175447e+08 9.1387565e+08 1072101.6 1328279.1 391835.01
|
|
||||||
43 25.028559 25.026039 25.026294 0 0 0 2.0029313e+09 9.1175447e+08 9.1387565e+08 1072101.6 1328279.1 391835.01
|
|
||||||
44 25.028559 25.026039 25.026544 0 0 0 2.1110248e+09 1.019848e+09 1.1302984e+09 1072079.3 1328365.3 391827.47
|
|
||||||
45 25.028559 25.026039 25.026795 0 0 0 2.2191166e+09 1.127941e+09 1.3467276e+09 1072057 1328451.5 391819.92
|
|
||||||
46 25.028559 25.026039 25.027045 0 0 0 2.3272065e+09 1.2360334e+09 1.5631629e+09 1072034.7 1328537.8 391812.38
|
|
||||||
47 25.028559 25.026039 25.027295 0 0 0 2.4352945e+09 1.3441249e+09 1.7796041e+09 1072012.3 1328624 391804.83
|
|
||||||
48 25.028559 25.026039 25.027545 0 0 0 2.5433803e+09 1.4522156e+09 1.9960509e+09 1071990 1328710.2 391797.28
|
|
||||||
49 25.028559 25.026039 25.027796 0 0 0 2.6514639e+09 1.5603052e+09 2.2125031e+09 1071967.7 1328796.4 391789.72
|
|
||||||
50 25.028559 25.026039 25.028046 0 0 0 2.7595452e+09 1.6683937e+09 2.4289605e+09 1071945.4 1328882.6 391782.17
|
|
||||||
51 25.028559 25.026039 25.028296 0 0 0 2.867624e+09 1.776481e+09 2.6454229e+09 1071923.1 1328968.8 391774.61
|
|
||||||
52 25.028559 25.026039 25.028546 0 0 0 2.9757003e+09 1.8845668e+09 2.8618899e+09 1071900.8 1329054.9 391767.05
|
|
||||||
Loop time of 0.315019 on 4 procs for 10 steps with 1296 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.302888 (96.1492)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.00890404 (2.82651)
|
|
||||||
Outpt time (%) = 0.00307637 (0.976569)
|
|
||||||
Other time (%) = 0.000150442 (0.0477566)
|
|
||||||
|
|
||||||
Nlocal: 324 ave 331 max 321 min
|
|
||||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
||||||
Nghost: 4943 ave 4946 max 4936 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 215568 ave 220160 max 213600 min
|
|
||||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 862272
|
|
||||||
Ave neighs/atom = 665.333
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
## strain yz, measure s_yz: calculates C44
|
|
||||||
|
|
||||||
fix 2 all deform 1 yz erate 0.0001 remap x
|
|
||||||
compute perfyz all stress/atom pair
|
|
||||||
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 413.6 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
|
||||||
52 25.028559 25.026039 25.028546 0 0 0 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.5 1329141.1 391759.48
|
|
||||||
53 25.028559 25.026039 25.028546 0 0 5.0057093e-07 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.5 1329141.1 391759.48
|
|
||||||
54 25.028559 25.026039 25.028546 0 0 1.0011419e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.4 1329141.1 608269.82
|
|
||||||
55 25.028559 25.026039 25.028546 0 0 1.5017128e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.3 1329141 824780.16
|
|
||||||
56 25.028559 25.026039 25.028546 0 0 2.0022837e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.2 1329141 1041290.5
|
|
||||||
57 25.028559 25.026039 25.028546 0 0 2.5028546e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.2 1329140.9 1257800.8
|
|
||||||
58 25.028559 25.026039 25.028546 0 0 3.0034256e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878.1 1329140.9 1474311.2
|
|
||||||
59 25.028559 25.026039 25.028546 0 0 3.5039965e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878 1329140.8 1690821.5
|
|
||||||
60 25.028559 25.026039 25.028546 0 0 4.0045674e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071878 1329140.8 1907331.8
|
|
||||||
61 25.028559 25.026039 25.028546 0 0 4.5051384e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071877.9 1329140.7 2123842.2
|
|
||||||
62 25.028559 25.026039 25.028546 0 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071877.8 1329140.7 2340352.5
|
|
||||||
Loop time of 0.314847 on 4 procs for 10 steps with 1296 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.302369 (96.0368)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.0093742 (2.97739)
|
|
||||||
Outpt time (%) = 0.00294709 (0.93604)
|
|
||||||
Other time (%) = 0.00015682 (0.0498083)
|
|
||||||
|
|
||||||
Nlocal: 324 ave 331 max 321 min
|
|
||||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
||||||
Nghost: 4943 ave 4946 max 4936 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 215568 ave 220160 max 213600 min
|
|
||||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 862272
|
|
||||||
Ave neighs/atom = 665.333
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
## strain xy, measure s_xy: calculates C66
|
|
||||||
|
|
||||||
fix 2 all deform 1 xy erate 0.0001 remap x
|
|
||||||
compute perfxy all stress/atom pair
|
|
||||||
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 414.075 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
|
||||||
62 25.028559 25.026039 25.028546 0 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071877.8 1329140.6 2556862.9
|
|
||||||
63 25.028559 25.026039 25.028546 5.0052078e-07 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1071877.8 1329140.6 2556862.9
|
|
||||||
64 25.028559 25.026039 25.028546 1.0010416e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1288366.3 1329140.7 2556862.8
|
|
||||||
65 25.028559 25.026039 25.028546 1.5015623e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1504854.8 1329140.7 2556862.7
|
|
||||||
66 25.028559 25.026039 25.028546 2.0020831e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1721343.4 1329140.7 2556862.6
|
|
||||||
67 25.028559 25.026039 25.028546 2.5026039e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 1937831.9 1329140.8 2556862.5
|
|
||||||
68 25.028559 25.026039 25.028546 3.0031247e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 2154320.4 1329140.8 2556862.4
|
|
||||||
69 25.028559 25.026039 25.028546 3.5036454e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 2370809 1329140.8 2556862.3
|
|
||||||
70 25.028559 25.026039 25.028546 4.0041662e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 2587297.5 1329140.8 2556862.2
|
|
||||||
71 25.028559 25.026039 25.028546 4.504687e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 2803786 1329140.9 2556862.1
|
|
||||||
72 25.028559 25.026039 25.028546 5.0052078e-06 0 5.0057093e-06 3.0837738e+09 1.9926512e+09 3.0783614e+09 3020274.6 1329140.9 2556862
|
|
||||||
Loop time of 0.314899 on 4 procs for 10 steps with 1296 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.302122 (95.9424)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.00967807 (3.07338)
|
|
||||||
Outpt time (%) = 0.00294942 (0.936622)
|
|
||||||
Other time (%) = 0.000149965 (0.0476232)
|
|
||||||
|
|
||||||
Nlocal: 324 ave 331 max 321 min
|
|
||||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
||||||
Nghost: 4943 ave 4946 max 4936 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 3
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 215568 ave 220160 max 213600 min
|
|
||||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 862272
|
|
||||||
Ave neighs/atom = 665.333
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,41 +0,0 @@
|
|||||||
LAMMPS (15 Jan 2012)
|
|
||||||
Reading data file ...
|
|
||||||
triclinic box = (0 0 0) to (60.4 29.76 29.76) with tilt (0 0 0)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
4126 atoms
|
|
||||||
924 atoms in group type1
|
|
||||||
1618 atoms in group type2
|
|
||||||
1584 atoms in group type3
|
|
||||||
Pair COMB:
|
|
||||||
generating Coulomb integral lookup table ...
|
|
||||||
will not apply over-coordination correction ...
|
|
||||||
Setting up run ...
|
|
||||||
Memory usage per processor = 21.1267 Mbytes
|
|
||||||
Step Temp Press press2 PotEng pe1 E_vdwl E_coul q1 q2 q3
|
|
||||||
0 0 -21062.812 -21062.812 -5.3043735 -5.3043735 1.8604245 -7.1647981 2.6805356 -1.5705518 0.040617531
|
|
||||||
1 0.023813704 -21346.515 -21346.515 -5.3439862 -5.3439862 1.7891755 -7.1331617 2.6805356 -1.5705518 0.040617531
|
|
||||||
2 0.097355041 -21345.896 -21345.896 -5.3439956 -5.3439956 1.7891688 -7.1331644 2.6805356 -1.5705518 0.040617531
|
|
||||||
3 0.22149765 -21344.815 -21344.815 -5.3433952 -5.3433952 1.7897739 -7.133169 2.6805356 -1.5705519 0.040617609
|
|
||||||
4 0.3962327 -21349.639 -21349.639 -5.3426042 -5.3426042 1.7905718 -7.133176 2.6805352 -1.5705524 0.04061831
|
|
||||||
5 0.62154938 -21346.85 -21346.85 -5.3426337 -5.3426337 1.7905512 -7.1331848 2.680535 -1.5705527 0.040618753
|
|
||||||
Loop time of 3.36797 on 1 procs for 5 steps with 4126 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.76898 (52.5237)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000701077 (0.020816)
|
|
||||||
Outpt time (%) = 0.0628298 (1.86551)
|
|
||||||
Other time (%) = 1.53546 (45.59)
|
|
||||||
|
|
||||||
Nlocal: 4126 ave 4126 max 4126 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 17632 ave 17632 max 17632 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 3.29951e+06 ave 3.29951e+06 max 3.29951e+06 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 3299506
|
|
||||||
Ave neighs/atom = 799.686
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,41 +0,0 @@
|
|||||||
LAMMPS (15 Jan 2012)
|
|
||||||
Reading data file ...
|
|
||||||
triclinic box = (0 0 0) to (60.4 29.76 29.76) with tilt (0 0 0)
|
|
||||||
4 by 1 by 1 MPI processor grid
|
|
||||||
4126 atoms
|
|
||||||
924 atoms in group type1
|
|
||||||
1618 atoms in group type2
|
|
||||||
1584 atoms in group type3
|
|
||||||
Pair COMB:
|
|
||||||
generating Coulomb integral lookup table ...
|
|
||||||
will not apply over-coordination correction ...
|
|
||||||
Setting up run ...
|
|
||||||
Memory usage per processor = 6.79283 Mbytes
|
|
||||||
Step Temp Press press2 PotEng pe1 E_vdwl E_coul q1 q2 q3
|
|
||||||
0 0 -21062.812 -21062.812 -5.3043735 -5.3043735 1.8604245 -7.1647981 2.6798318 -1.5698303 0.040291062
|
|
||||||
1 0.023888728 -21163.818 -21163.818 -5.3427798 -5.3427798 1.7871886 -7.1299684 2.6798318 -1.5698303 0.040291062
|
|
||||||
2 0.098109014 -21163.183 -21163.183 -5.3427893 -5.3427893 1.7871818 -7.1299711 2.6798318 -1.5698303 0.040291093
|
|
||||||
3 0.22363505 -21162.05 -21162.05 -5.3421888 -5.3421888 1.7877871 -7.1299759 2.6798319 -1.5698306 0.040291257
|
|
||||||
4 0.40045674 -21166.773 -21166.773 -5.3413974 -5.3413974 1.7885853 -7.1299827 2.6798315 -1.5698312 0.040292196
|
|
||||||
5 0.62856184 -21163.703 -21163.703 -5.3414244 -5.3414244 1.7885645 -7.1299889 2.6798312 -1.5698318 0.040292934
|
|
||||||
Loop time of 1.73989 on 4 procs for 5 steps with 4126 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.608392 (34.9672)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.133629 (7.68031)
|
|
||||||
Outpt time (%) = 0.0849069 (4.88)
|
|
||||||
Other time (%) = 0.912965 (52.4725)
|
|
||||||
|
|
||||||
Nlocal: 1031.5 ave 1145 max 968 min
|
|
||||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
|
||||||
Nghost: 9375.5 ave 9558 max 9080 min
|
|
||||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 824876 ave 982154 max 726654 min
|
|
||||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 3299506
|
|
||||||
Ave neighs/atom = 799.686
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,193 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
units metal
|
|
||||||
atom_style charge
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
read_data data.m-HfO2
|
|
||||||
triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
1500 atoms
|
|
||||||
#read_data data.t-HfO2
|
|
||||||
#read_data data.c-HfO2
|
|
||||||
|
|
||||||
mass 1 178.0
|
|
||||||
group type1 type 1
|
|
||||||
500 atoms in group type1
|
|
||||||
compute charge1 type1 property/atom q
|
|
||||||
compute q1 type1 reduce ave c_charge1
|
|
||||||
mass 2 16.00
|
|
||||||
group type2 type 2
|
|
||||||
1000 atoms in group type2
|
|
||||||
compute charge2 type2 property/atom q
|
|
||||||
compute q2 type2 reduce ave c_charge2
|
|
||||||
|
|
||||||
pair_style comb
|
|
||||||
pair_coeff * * ffield.comb Hf O
|
|
||||||
|
|
||||||
neighbor 0.5 bin
|
|
||||||
neigh_modify every 10 delay 10 check yes
|
|
||||||
|
|
||||||
timestep 0.00020
|
|
||||||
|
|
||||||
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
|
|
||||||
#dump_modify 1 element Hf O
|
|
||||||
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
|
|
||||||
thermo_modify norm yes
|
|
||||||
|
|
||||||
fix 1 all nvt temp 300.0 300.0 0.1
|
|
||||||
thermo 1
|
|
||||||
run 1
|
|
||||||
Memory usage per processor = 1771.07 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
|
||||||
0 0 -10.375148 -10.375148 4.2805776 -14.655726 -402517.96 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
|
|
||||||
1 0.24497526 -10.375149 -10.37518 4.28055 -14.65573 -402368.81 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
|
|
||||||
Loop time of 0.120123 on 1 procs for 1 steps with 1500 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.119944 (99.8509)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 8.41618e-05 (0.070063)
|
|
||||||
Outpt time (%) = 3.40939e-05 (0.0283825)
|
|
||||||
Other time (%) = 6.07967e-05 (0.0506121)
|
|
||||||
|
|
||||||
Nlocal: 1500 ave 1500 max 1500 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 10100 ave 10100 max 10100 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1037500
|
|
||||||
Ave neighs/atom = 691.667
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
fix 2 all qeq/comb 1 0.003 file fq.out
|
|
||||||
run 5
|
|
||||||
Memory usage per processor = 1771.89 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
|
||||||
1 0.24497526 -10.375149 -10.37518 4.28055 -14.65573 -402368.81 17627.802 25.642 25.957 26.4845 -4.46691 2.7464939 -1.373247
|
|
||||||
2 1.2795093 -11.722657 -11.722823 -2.5378829 -9.1849398 -1178231.8 17627.802 25.642 25.957 26.4845 -4.46691 2.7464939 -1.373247
|
|
||||||
3 3.9305261 -11.722662 -11.72317 -2.5381759 -9.1849941 -1176818.8 17627.802 25.642 25.957 26.4845 -4.46691 2.7464667 -1.3732333
|
|
||||||
4 8.163283 -11.722618 -11.723672 -2.5386819 -9.1849902 -1174685 17627.802 25.642 25.957 26.4845 -4.46691 2.7464056 -1.3732028
|
|
||||||
5 13.960256 -11.722526 -11.724329 -2.5394249 -9.1849042 -1171826.4 17627.802 25.642 25.957 26.4845 -4.46691 2.7463184 -1.3731592
|
|
||||||
6 21.29783 -11.722408 -11.72516 -2.5403916 -9.184768 -1168232.6 17627.802 25.642 25.957 26.4845 -4.46691 2.7462211 -1.3731106
|
|
||||||
Loop time of 2.40353 on 1 procs for 5 steps with 1500 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.598113 (24.8847)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000421047 (0.0175178)
|
|
||||||
Outpt time (%) = 0.000158072 (0.00657663)
|
|
||||||
Other time (%) = 1.80484 (75.0912)
|
|
||||||
|
|
||||||
Nlocal: 1500 ave 1500 max 1500 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 10100 ave 10100 max 10100 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1037500
|
|
||||||
Ave neighs/atom = 691.667
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
unfix 1
|
|
||||||
fix 1 all box/relax aniso 0.0 vmax 0.0002
|
|
||||||
minimize 1.0e-12 1.0e-18 1000 10000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 1773.36 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
|
||||||
6 21.29783 -11.670408 -11.673159 -2.8765459 -8.7966134 -1265631.7 17627.802 25.642 25.957 26.4845 -4.46691 2.7462211 -1.3731106
|
|
||||||
7 21.29783 -11.675131 -11.677882 -2.881099 -8.7967827 -1253486.8 17619.929 25.636872 25.952496 26.482562 -4.46691 2.7462211 -1.3731106
|
|
||||||
8 21.29783 -11.679808 -11.68256 -2.8856058 -8.7969538 -1240999.6 17612.041 25.631743 25.947989 26.480601 -4.46691 2.7462211 -1.3731106
|
|
||||||
9 21.29783 -11.684439 -11.68719 -2.8900654 -8.7971248 -1228174.4 17604.137 25.626615 25.943479 26.478617 -4.46691 2.7462211 -1.3731106
|
|
||||||
10 21.29783 -11.689021 -11.691773 -2.8944766 -8.797296 -1215016.6 17596.218 25.621486 25.938967 26.476607 -4.46691 2.7462211 -1.3731106
|
|
||||||
11 21.29783 -11.693555 -11.696306 -2.8988384 -8.7974677 -1201528.9 17588.281 25.616358 25.934452 26.474572 -4.46691 2.7462211 -1.3731106
|
|
||||||
12 21.29783 -11.698037 -11.700788 -2.9031496 -8.7976389 -1187674.4 17580.327 25.61123 25.929934 26.472509 -4.46691 2.7462211 -1.3731106
|
|
||||||
13 21.29783 -11.70247 -11.705221 -2.9074093 -8.7978121 -1173415.2 17572.353 25.606101 25.925412 26.470418 -4.46691 2.7462211 -1.3731106
|
|
||||||
14 21.29783 -11.707235 -11.709986 -2.9120023 -8.7979838 -1158172.5 17564.36 25.600973 25.920887 26.468297 -4.46691 2.7462211 -1.3731106
|
|
||||||
15 21.29783 -11.713863 -11.716614 -2.9184576 -8.7981563 -1142098.6 17556.347 25.595844 25.916358 26.466147 -4.46691 2.7462211 -1.3731106
|
|
||||||
16 21.29783 -11.722779 -11.72553 -2.9272014 -8.7983285 -1129422 17548.315 25.590716 25.911823 26.463971 -4.46691 2.7462211 -1.3731106
|
|
||||||
17 21.29783 -11.741011 -11.743762 -2.9452614 -8.7985004 -1124627 17540.249 25.585588 25.90728 26.46175 -4.46691 2.7462211 -1.3731106
|
|
||||||
18 21.29783 -11.748152 -11.750903 -2.9522304 -8.7986728 -1124520.6 17532.121 25.580459 25.902721 26.459445 -4.46691 2.7462211 -1.3731106
|
|
||||||
19 21.29783 -11.75378 -11.756532 -2.9576857 -8.7988459 -1119185 17523.917 25.575331 25.898158 26.457028 -4.46691 2.7462211 -1.3731106
|
|
||||||
20 21.29783 -11.758859 -11.761611 -2.9625911 -8.7990195 -1104339.2 17515.652 25.570202 25.89359 26.45452 -4.46691 2.7462211 -1.3731106
|
|
||||||
21 21.29783 -11.76349 -11.766241 -2.9670486 -8.7991922 -1076322.1 17507.352 25.565074 25.889017 26.451959 -4.46691 2.7462211 -1.3731106
|
|
||||||
22 21.29783 -11.767701 -11.770452 -2.9710158 -8.7994367 -1048872.9 17499.053 25.559946 25.884435 26.449405 -4.46691 2.7462211 -1.3731106
|
|
||||||
23 21.29783 -11.775875 -11.778626 -2.9749154 -8.8037107 -1025626.1 17490.752 25.554817 25.879846 26.446854 -4.46691 2.7462211 -1.3731106
|
|
||||||
24 21.29783 -11.813826 -11.816577 -2.9785903 -8.8379868 -1008756.2 17482.437 25.549689 25.875251 26.444283 -4.46691 2.7462211 -1.3731106
|
|
||||||
25 21.29783 -11.910194 -11.912945 -2.982199 -8.9307461 -995245.49 17474.1 25.54456 25.870662 26.441668 -4.46691 2.7462211 -1.3731106
|
|
||||||
26 21.29783 -11.910731 -11.913482 -2.982422 -8.9310604 -994153.58 17473.579 25.54424 25.870377 26.441502 -4.46691 2.7462211 -1.3731106
|
|
||||||
27 21.29783 -11.910731 -11.913482 -2.982422 -8.9310604 -994153.58 17473.579 25.54424 25.870377 26.441502 -4.46691 2.7462211 -1.3731106
|
|
||||||
Loop time of 5.40827 on 1 procs for 21 steps with 1500 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = linesearch alpha is zero
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-11.6731593188 -11.9134824619 -11.9134824619
|
|
||||||
Force two-norm initial, final = 25697.5 19505.2
|
|
||||||
Force max component initial, final = 18706.6 13710.2
|
|
||||||
Final line search alpha, max atom move = 2.78239e-14 3.8147e-10
|
|
||||||
Iterations, force evaluations = 21 44
|
|
||||||
|
|
||||||
Pair time (%) = 5.39078 (99.6768)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.003757 (0.0694677)
|
|
||||||
Outpt time (%) = 0.000648499 (0.0119909)
|
|
||||||
Other time (%) = 0.0130765 (0.241788)
|
|
||||||
|
|
||||||
Nlocal: 1500 ave 1500 max 1500 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 10100 ave 10100 max 10100 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1037500
|
|
||||||
Ave neighs/atom = 691.667
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
min_modify dmax 0.005 line quadratic
|
|
||||||
|
|
||||||
velocity all create 300.1 2398378
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 1771.89 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
|
||||||
27 300.1 -11.874717 -11.913482 -2.982422 -8.9310604 -990851.4 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
|
|
||||||
28 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
|
|
||||||
29 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
|
|
||||||
30 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
|
|
||||||
31 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
|
|
||||||
32 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
|
|
||||||
33 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
|
|
||||||
34 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
|
|
||||||
35 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
|
|
||||||
36 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
|
|
||||||
37 300.1 -12.178585 -12.21735 -1.7956176 -10.421733 -909695.53 17473.579 25.54424 25.870377 26.441502 -4.46691 3.0600299 -1.5300149
|
|
||||||
Loop time of 1.66635 on 1 procs for 10 steps with 1500 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.19877 (71.9397)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000849009 (0.0509501)
|
|
||||||
Outpt time (%) = 0.00031805 (0.0190866)
|
|
||||||
Other time (%) = 0.466416 (27.9902)
|
|
||||||
|
|
||||||
Nlocal: 1500 ave 1500 max 1500 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 10100 ave 10100 max 10100 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 1.045e+06 ave 1.045e+06 max 1.045e+06 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1045000
|
|
||||||
Ave neighs/atom = 696.667
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,291 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
units metal
|
|
||||||
atom_style charge
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
read_data data.m-HfO2
|
|
||||||
triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
1500 atoms
|
|
||||||
#read_data data.t-HfO2
|
|
||||||
#read_data data.c-HfO2
|
|
||||||
|
|
||||||
mass 1 178.0
|
|
||||||
group type1 type 1
|
|
||||||
500 atoms in group type1
|
|
||||||
compute charge1 type1 property/atom q
|
|
||||||
compute q1 type1 reduce ave c_charge1
|
|
||||||
mass 2 16.00
|
|
||||||
group type2 type 2
|
|
||||||
1000 atoms in group type2
|
|
||||||
compute charge2 type2 property/atom q
|
|
||||||
compute q2 type2 reduce ave c_charge2
|
|
||||||
|
|
||||||
pair_style comb
|
|
||||||
pair_coeff * * ffield.comb Hf O
|
|
||||||
|
|
||||||
neighbor 0.5 bin
|
|
||||||
neigh_modify every 10 delay 10 check yes
|
|
||||||
|
|
||||||
timestep 0.00020
|
|
||||||
|
|
||||||
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
|
|
||||||
#dump_modify 1 element Hf O
|
|
||||||
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2
|
|
||||||
thermo_modify norm yes
|
|
||||||
|
|
||||||
fix 1 all nvt temp 300.0 300.0 0.1
|
|
||||||
thermo 1
|
|
||||||
run 1
|
|
||||||
Memory usage per processor = 416.525 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
|
||||||
0 0 -10.375148 -10.375148 4.2805776 -14.655726 -402517.96 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
|
|
||||||
1 0.24497526 -10.375149 -10.37518 4.28055 -14.65573 -402368.81 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8
|
|
||||||
Loop time of 0.0318046 on 4 procs for 1 steps with 1500 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.030692 (96.502)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.00102538 (3.224)
|
|
||||||
Outpt time (%) = 3.89218e-05 (0.122378)
|
|
||||||
Other time (%) = 4.82202e-05 (0.151614)
|
|
||||||
|
|
||||||
Nlocal: 375 ave 375 max 375 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 6075 ave 6075 max 6075 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 259375 ave 259375 max 259375 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1037500
|
|
||||||
Ave neighs/atom = 691.667
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
fix 2 all qeq/comb 1 0.003 file fq.out
|
|
||||||
run 5
|
|
||||||
Memory usage per processor = 416.923 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
|
||||||
1 0.24497526 -10.375149 -10.37518 4.28055 -14.65573 -402368.81 17627.802 25.642 25.957 26.4845 -4.46691 2.480664 -1.240332
|
|
||||||
2 1.332821 -11.209515 -11.209687 -3.2054666 -8.0042207 -1191111.8 17627.802 25.642 25.957 26.4845 -4.46691 2.480664 -1.240332
|
|
||||||
3 4.354723 -11.20952 -11.210083 -3.2057752 -8.0043075 -1189669.1 17627.802 25.642 25.957 26.4845 -4.46691 2.4806442 -1.2403221
|
|
||||||
4 9.3099681 -11.2095 -11.210703 -3.206296 -8.0044071 -1187480.4 17627.802 25.642 25.957 26.4845 -4.46691 2.4805928 -1.2402964
|
|
||||||
5 16.179541 -11.209458 -11.211548 -3.2070561 -8.0044916 -1184541.9 17627.802 25.642 25.957 26.4845 -4.46691 2.4805273 -1.2402636
|
|
||||||
6 24.937669 -11.209421 -11.212642 -3.2080101 -8.0046317 -1180839.7 17627.802 25.642 25.957 26.4845 -4.46691 2.4804545 -1.2402272
|
|
||||||
Loop time of 0.665697 on 4 procs for 5 steps with 1500 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.150524 (22.6115)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.00534689 (0.803202)
|
|
||||||
Outpt time (%) = 0.000192285 (0.0288847)
|
|
||||||
Other time (%) = 0.509634 (76.5564)
|
|
||||||
|
|
||||||
Nlocal: 375 ave 375 max 375 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 6075 ave 6075 max 6075 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 259375 ave 259375 max 259375 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1037500
|
|
||||||
Ave neighs/atom = 691.667
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
unfix 1
|
|
||||||
fix 1 all box/relax aniso 0.0 vmax 0.0002
|
|
||||||
minimize 1.0e-12 1.0e-18 1000 10000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 417.638 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
|
||||||
6 24.937669 -11.119392 -11.122613 -3.7917885 -7.3308248 -1331535.2 17627.802 25.642 25.957 26.4845 -4.46691 2.4804545 -1.2402272
|
|
||||||
7 24.937669 -11.124364 -11.127585 -3.7966203 -7.3309649 -1319068.8 17619.914 25.636872 25.952494 26.482541 -4.46691 2.4804545 -1.2402272
|
|
||||||
8 24.937669 -11.12929 -11.132511 -3.8014047 -7.3311063 -1306249 17612.011 25.631743 25.947986 26.480559 -4.46691 2.4804545 -1.2402272
|
|
||||||
9 24.937669 -11.134167 -11.137388 -3.8061404 -7.3312478 -1293080.4 17604.094 25.626615 25.943476 26.478554 -4.46691 2.4804545 -1.2402272
|
|
||||||
10 24.937669 -11.138994 -11.142216 -3.8108264 -7.3313893 -1279568.8 17596.16 25.621486 25.938963 26.476524 -4.46691 2.4804545 -1.2402272
|
|
||||||
11 24.937669 -11.143771 -11.146993 -3.8154614 -7.3315313 -1265720.4 17588.21 25.616358 25.934448 26.474468 -4.46691 2.4804545 -1.2402272
|
|
||||||
12 24.937669 -11.148496 -11.151717 -3.8200446 -7.3316729 -1251540.8 17580.241 25.61123 25.92993 26.472385 -4.46691 2.4804545 -1.2402272
|
|
||||||
13 24.937669 -11.153513 -11.156734 -3.8249183 -7.3318161 -1237144.2 17572.254 25.606101 25.925408 26.470273 -4.46691 2.4804545 -1.2402272
|
|
||||||
14 24.937669 -11.16005 -11.163272 -3.8313134 -7.3319582 -1222915.3 17564.247 25.600973 25.920884 26.46813 -4.46691 2.4804545 -1.2402272
|
|
||||||
15 24.937669 -11.16669 -11.169911 -3.8378099 -7.332101 -1208411.1 17556.216 25.595844 25.916354 26.465954 -4.46691 2.4804545 -1.2402272
|
|
||||||
16 24.937669 -11.176313 -11.179534 -3.8472905 -7.3322435 -1194529.9 17548.16 25.590716 25.911819 26.463742 -4.46691 2.4804545 -1.2402272
|
|
||||||
17 24.937669 -11.189963 -11.193184 -3.8607982 -7.3323858 -1181590.6 17540.074 25.585588 25.907276 26.461489 -4.46691 2.4804545 -1.2402272
|
|
||||||
18 24.937669 -11.198449 -11.20167 -3.8691419 -7.332528 -1166711 17531.951 25.580459 25.902722 26.459188 -4.46691 2.4804545 -1.2402272
|
|
||||||
19 24.937669 -11.205262 -11.208484 -3.8758138 -7.3326699 -1151023.9 17523.796 25.575331 25.89816 26.456843 -4.46691 2.4804545 -1.2402272
|
|
||||||
20 24.937669 -11.212314 -11.215535 -3.8827236 -7.3328117 -1135134.5 17515.611 25.570202 25.893592 26.454455 -4.46691 2.4804545 -1.2402272
|
|
||||||
21 24.937669 -11.218016 -11.221237 -3.8882845 -7.3329526 -1118552.5 17507.392 25.565074 25.889016 26.45202 -4.46691 2.4804545 -1.2402272
|
|
||||||
22 24.937669 -11.222659 -11.225881 -3.8927875 -7.333093 -1101383.9 17499.139 25.559946 25.884434 26.449538 -4.46691 2.4804545 -1.2402272
|
|
||||||
23 24.937669 -11.226952 -11.230173 -3.8969397 -7.3332337 -1083865.1 17490.854 25.554817 25.879846 26.447008 -4.46691 2.4804545 -1.2402272
|
|
||||||
24 24.937669 -11.231023 -11.234244 -3.9008707 -7.3333736 -1066045.2 17482.533 25.549689 25.875252 26.444426 -4.46691 2.4804545 -1.2402272
|
|
||||||
25 24.937669 -11.235033 -11.238254 -3.9047394 -7.3335144 -1047983.4 17474.175 25.54456 25.870652 26.441792 -4.46691 2.4804545 -1.2402272
|
|
||||||
26 24.937669 -11.238979 -11.242201 -3.9085455 -7.333655 -1029686.9 17465.779 25.539432 25.866046 26.4391 -4.46691 2.4804545 -1.2402272
|
|
||||||
27 24.937669 -11.242863 -11.246084 -3.9122887 -7.3337956 -1011163.7 17457.34 25.534304 25.861433 26.436349 -4.46691 2.4804545 -1.2402272
|
|
||||||
28 24.937669 -11.246686 -11.249907 -3.9159688 -7.3339381 -992422.88 17448.858 25.529175 25.856812 26.433534 -4.46691 2.4804545 -1.2402272
|
|
||||||
29 24.937669 -11.250446 -11.253668 -3.9195856 -7.3340819 -973472.02 17440.328 25.524047 25.852184 26.430652 -4.46691 2.4804545 -1.2402272
|
|
||||||
30 24.937669 -11.254146 -11.257367 -3.923139 -7.3342279 -954319.47 17431.749 25.518918 25.847547 26.427699 -4.46691 2.4804545 -1.2402272
|
|
||||||
31 24.937669 -11.257781 -11.261003 -3.9266292 -7.3343734 -934971.89 17423.116 25.51379 25.842902 26.424669 -4.46691 2.4804545 -1.2402272
|
|
||||||
32 24.937669 -11.261355 -11.264576 -3.9300563 -7.3345201 -915438.13 17414.426 25.508662 25.838247 26.421559 -4.46691 2.4804545 -1.2402272
|
|
||||||
33 24.937669 -11.264868 -11.268089 -3.9334206 -7.3346683 -895726.51 17405.675 25.503533 25.833583 26.418362 -4.46691 2.4804545 -1.2402272
|
|
||||||
34 24.937669 -11.268319 -11.27154 -3.9367223 -7.3348175 -875844.65 17396.86 25.498405 25.828908 26.415072 -4.46691 2.4804545 -1.2402272
|
|
||||||
35 24.937669 -11.271708 -11.27493 -3.9399621 -7.3349676 -855800.42 17387.974 25.493276 25.824221 26.411684 -4.46691 2.4804545 -1.2402272
|
|
||||||
36 24.937669 -11.275035 -11.278257 -3.9431406 -7.3351162 -835600.16 17379.014 25.488148 25.819523 26.40819 -4.46691 2.4804545 -1.2402272
|
|
||||||
37 24.937669 -11.278302 -11.281523 -3.9462585 -7.3352643 -815252.4 17369.973 25.48302 25.814811 26.404583 -4.46691 2.4804545 -1.2402272
|
|
||||||
38 24.937669 -11.281508 -11.284729 -3.949317 -7.3354119 -794764.78 17360.845 25.477891 25.810085 26.400852 -4.46691 2.4804545 -1.2402272
|
|
||||||
39 24.937669 -11.284657 -11.287878 -3.9523172 -7.335561 -774146.03 17351.623 25.472763 25.805345 26.396989 -4.46691 2.4804545 -1.2402272
|
|
||||||
40 24.937669 -11.28775 -11.290971 -3.9552606 -7.3357107 -753402.85 17342.3 25.467634 25.800587 26.392983 -4.46691 2.4804545 -1.2402272
|
|
||||||
41 24.937669 -11.290789 -11.294011 -3.9581487 -7.3358619 -732542.91 17332.865 25.462506 25.795813 26.388822 -4.46691 2.4804545 -1.2402272
|
|
||||||
42 24.937669 -11.293778 -11.296999 -3.9609838 -7.3360152 -711573.18 17323.31 25.457378 25.791019 26.384491 -4.46691 2.4804545 -1.2402272
|
|
||||||
43 24.937669 -11.296716 -11.299937 -3.9637679 -7.3361695 -690499.53 17313.623 25.452249 25.786204 26.379975 -4.46691 2.4804545 -1.2402272
|
|
||||||
44 24.937669 -11.299611 -11.302832 -3.966504 -7.3363285 -669329.96 17303.791 25.447121 25.781367 26.375256 -4.46691 2.4804545 -1.2402272
|
|
||||||
45 24.937669 -11.302465 -11.305686 -3.9691953 -7.336491 -648069.16 17293.8 25.441992 25.776504 26.370314 -4.46691 2.4804545 -1.2402272
|
|
||||||
46 24.937669 -11.30528 -11.308502 -3.9718455 -7.3366562 -626720.99 17283.632 25.436864 25.771614 26.365124 -4.46691 2.4804545 -1.2402272
|
|
||||||
47 24.937669 -11.307978 -11.311199 -3.9743804 -7.3368185 -605946.37 17273.585 25.431893 25.766844 26.359827 -4.46691 2.4804545 -1.2402272
|
|
||||||
48 24.937669 -11.310512 -11.313733 -3.9767586 -7.3369747 -586171.83 17263.86 25.427179 25.76229 26.35453 -4.46691 2.4804545 -1.2402272
|
|
||||||
49 24.937669 -11.312898 -11.31612 -3.978995 -7.3371247 -567358.74 17254.444 25.422709 25.757942 26.349233 -4.46691 2.4804545 -1.2402272
|
|
||||||
50 24.937669 -11.315151 -11.318372 -3.9811032 -7.337269 -549468.1 17245.321 25.418472 25.753791 26.343936 -4.46691 2.4804545 -1.2402272
|
|
||||||
51 24.937669 -11.317282 -11.320503 -3.9830955 -7.3374078 -532460.71 17236.477 25.414458 25.749827 26.33864 -4.46691 2.4804545 -1.2402272
|
|
||||||
52 24.937669 -11.319303 -11.322525 -3.9849831 -7.3375416 -516297.54 17227.899 25.410655 25.746041 26.333343 -4.46691 2.4804545 -1.2402272
|
|
||||||
53 24.937669 -11.321225 -11.324447 -3.9867761 -7.3376707 -500940.12 17219.573 25.407053 25.742425 26.328046 -4.46691 2.4804545 -1.2402272
|
|
||||||
54 24.937669 -11.323058 -11.326279 -3.9884836 -7.3377956 -486350.73 17211.488 25.403642 25.738971 26.322749 -4.46691 2.4804545 -1.2402272
|
|
||||||
55 24.937669 -11.32481 -11.328031 -3.9901141 -7.3379171 -472493.07 17203.631 25.400413 25.735671 26.317452 -4.46691 2.4804545 -1.2402272
|
|
||||||
56 24.937669 -11.326489 -11.32971 -3.9916749 -7.3380352 -459331.31 17195.991 25.397358 25.732517 26.312155 -4.46691 2.4804545 -1.2402272
|
|
||||||
57 24.937669 -11.328102 -11.331323 -3.9931729 -7.3381501 -446830.89 17188.558 25.394466 25.729502 26.306858 -4.46691 2.4804545 -1.2402272
|
|
||||||
58 24.937669 -11.329654 -11.332876 -3.9946142 -7.3382614 -434958.48 17181.322 25.391731 25.72662 26.301561 -4.46691 2.4804545 -1.2402272
|
|
||||||
59 24.937669 -11.331153 -11.334374 -3.9960043 -7.3383695 -423682.29 17174.272 25.389145 25.723864 26.296264 -4.46691 2.4804545 -1.2402272
|
|
||||||
60 24.937669 -11.332601 -11.335823 -3.9973482 -7.3384745 -412971.91 17167.399 25.386699 25.721228 26.290967 -4.46691 2.4804545 -1.2402272
|
|
||||||
61 24.937669 -11.334006 -11.337227 -3.9986504 -7.3385765 -402798.3 17160.695 25.384388 25.718706 26.285671 -4.46691 2.4804545 -1.2402272
|
|
||||||
62 24.937669 -11.335369 -11.338591 -3.999915 -7.3386757 -393133.76 17154.152 25.382205 25.716293 26.280374 -4.46691 2.4804545 -1.2402272
|
|
||||||
63 24.937669 -11.336696 -11.339918 -4.0011456 -7.3387722 -383951.94 17147.76 25.380142 25.713983 26.275077 -4.46691 2.4804545 -1.2402272
|
|
||||||
64 24.937669 -11.33799 -11.341212 -4.0023455 -7.3388662 -375227.79 17141.513 25.378195 25.711772 26.26978 -4.46691 2.4804545 -1.2402272
|
|
||||||
65 24.937669 -11.339254 -11.342475 -4.0035177 -7.3389578 -366937.52 17135.404 25.376357 25.709653 26.264483 -4.46691 2.4804545 -1.2402272
|
|
||||||
66 24.937669 -11.340491 -11.343712 -4.0046649 -7.3390471 -359058.56 17129.426 25.374623 25.707624 26.259186 -4.46691 2.4804545 -1.2402272
|
|
||||||
67 24.937669 -11.341702 -11.344924 -4.0057895 -7.3391342 -351569.51 17123.572 25.372988 25.70568 26.253889 -4.46691 2.4804545 -1.2402272
|
|
||||||
68 24.937669 -11.342892 -11.346113 -4.0068937 -7.3392192 -344450.1 17117.836 25.371447 25.703816 26.248592 -4.46691 2.4804545 -1.2402272
|
|
||||||
69 24.937669 -11.344061 -11.347282 -4.0079795 -7.3393023 -337681.13 17112.212 25.369995 25.702029 26.243295 -4.46691 2.4804545 -1.2402272
|
|
||||||
70 24.937669 -11.345211 -11.348432 -4.0090487 -7.3393835 -331244.45 17106.696 25.368628 25.700315 26.237998 -4.46691 2.4804545 -1.2402272
|
|
||||||
71 24.937669 -11.346345 -11.349567 -4.0101029 -7.3394638 -325123.5 17101.281 25.367342 25.698671 26.232702 -4.46691 2.4804545 -1.2402272
|
|
||||||
72 24.937669 -11.347464 -11.350685 -4.0111435 -7.3395417 -319300.89 17095.963 25.366132 25.697093 26.227405 -4.46691 2.4804545 -1.2402272
|
|
||||||
73 24.937669 -11.34857 -11.351791 -4.0121718 -7.3396197 -313762.69 17090.736 25.364996 25.695578 26.222108 -4.46691 2.4804545 -1.2402272
|
|
||||||
74 24.937669 -11.349662 -11.352883 -4.0131891 -7.3396939 -308492.11 17085.598 25.363929 25.694123 26.216811 -4.46691 2.4804545 -1.2402272
|
|
||||||
75 24.937669 -11.350742 -11.353963 -4.0141963 -7.3397671 -303476.96 17080.542 25.362927 25.692725 26.211514 -4.46691 2.4804545 -1.2402272
|
|
||||||
76 24.937669 -11.351812 -11.355033 -4.0151946 -7.3398386 -298703.85 17075.566 25.361989 25.691382 26.206217 -4.46691 2.4804545 -1.2402272
|
|
||||||
77 24.937669 -11.352873 -11.356094 -4.0161846 -7.3399096 -294161.04 17070.665 25.36111 25.690091 26.20092 -4.46691 2.4804545 -1.2402272
|
|
||||||
78 24.937669 -11.353926 -11.357147 -4.0171674 -7.3399796 -289836.52 17065.836 25.360288 25.688849 26.195623 -4.46691 2.4804545 -1.2402272
|
|
||||||
79 24.937669 -11.35497 -11.358192 -4.0181434 -7.3400483 -285719.12 17061.075 25.35952 25.687655 26.190326 -4.46691 2.4804545 -1.2402272
|
|
||||||
80 24.937669 -11.356008 -11.35923 -4.0191135 -7.340116 -281798.55 17056.379 25.358803 25.686506 26.185029 -4.46691 2.4804545 -1.2402272
|
|
||||||
81 24.937669 -11.357041 -11.360262 -4.0200782 -7.340184 -278065.73 17051.745 25.358135 25.685399 26.179733 -4.46691 2.4804545 -1.2402272
|
|
||||||
82 24.937669 -11.358068 -11.361289 -4.0210379 -7.3402515 -274510.78 17047.17 25.357514 25.684334 26.174436 -4.46691 2.4804545 -1.2402272
|
|
||||||
83 24.937669 -11.35909 -11.362311 -4.0219933 -7.340318 -271124.57 17042.651 25.356936 25.683307 26.169139 -4.46691 2.4804545 -1.2402272
|
|
||||||
84 24.937669 -11.360107 -11.363329 -4.0229447 -7.3403841 -267898.97 17038.186 25.356401 25.682318 26.163842 -4.46691 2.4804545 -1.2402272
|
|
||||||
85 24.937669 -11.36112 -11.364342 -4.0238925 -7.3404492 -264825.72 17033.771 25.355905 25.681365 26.158545 -4.46691 2.4804545 -1.2402272
|
|
||||||
86 24.937669 -11.362129 -11.36535 -4.0248371 -7.3405133 -261897.31 17029.405 25.355448 25.680445 26.153248 -4.46691 2.4804545 -1.2402272
|
|
||||||
87 24.937669 -11.363134 -11.366355 -4.0257788 -7.3405765 -259106.64 17025.085 25.355027 25.679558 26.147951 -4.46691 2.4804545 -1.2402272
|
|
||||||
88 24.937669 -11.364135 -11.367357 -4.0267179 -7.3406387 -256446.95 17020.808 25.35464 25.678702 26.142654 -4.46691 2.4804545 -1.2402272
|
|
||||||
89 24.937669 -11.365133 -11.368355 -4.0276546 -7.3407001 -253911.89 17016.574 25.354285 25.677875 26.137357 -4.46691 2.4804545 -1.2402272
|
|
||||||
90 24.937669 -11.366129 -11.36935 -4.0285893 -7.3407607 -251495.4 17012.379 25.353962 25.677076 26.13206 -4.46691 2.4804545 -1.2402272
|
|
||||||
91 24.937669 -11.367121 -11.370342 -4.029522 -7.3408204 -249191.74 17008.223 25.353669 25.676304 26.126764 -4.46691 2.4804545 -1.2402272
|
|
||||||
92 24.937669 -11.368111 -11.371333 -4.0304531 -7.3408794 -246995.48 17004.103 25.353403 25.675558 26.121467 -4.46691 2.4804545 -1.2402272
|
|
||||||
93 24.937669 -11.369099 -11.37232 -4.0313827 -7.3409374 -244901.4 17000.017 25.353165 25.674837 26.11617 -4.46691 2.4804545 -1.2402272
|
|
||||||
94 24.937669 -11.370084 -11.373306 -4.032311 -7.3409945 -242904.51 16995.964 25.352951 25.674139 26.110873 -4.46691 2.4804545 -1.2402272
|
|
||||||
95 24.937669 -11.371068 -11.374289 -4.0332381 -7.3410509 -241000.35 16991.942 25.352762 25.673463 26.105576 -4.46691 2.4804545 -1.2402272
|
|
||||||
96 24.937669 -11.372049 -11.37527 -4.0341641 -7.3411063 -239184.32 16987.95 25.352596 25.672809 26.100279 -4.46691 2.4804545 -1.2402272
|
|
||||||
97 24.937669 -11.373029 -11.37625 -4.0350892 -7.341161 -237452.42 16983.987 25.352452 25.672175 26.094982 -4.46691 2.4804545 -1.2402272
|
|
||||||
98 24.937669 -11.374007 -11.377229 -4.0360135 -7.341215 -235800.7 16980.05 25.352329 25.671561 26.089685 -4.46691 2.4804545 -1.2402272
|
|
||||||
99 24.937669 -11.374985 -11.378206 -4.0369371 -7.3412694 -234226.03 16976.14 25.352225 25.670965 26.084388 -4.46691 2.4804545 -1.2402272
|
|
||||||
100 24.937669 -11.375963 -11.379184 -4.0378601 -7.341324 -232724.75 16972.254 25.352141 25.670388 26.079091 -4.46691 2.4804545 -1.2402272
|
|
||||||
101 24.937669 -11.37694 -11.380161 -4.0387826 -7.3413784 -231293.15 16968.391 25.352074 25.669827 26.073795 -4.46691 2.4804545 -1.2402272
|
|
||||||
102 24.937669 -11.377915 -11.381137 -4.0397046 -7.3414322 -229927.75 16964.551 25.352024 25.669283 26.068498 -4.46691 2.4804545 -1.2402272
|
|
||||||
103 24.937669 -11.37889 -11.382112 -4.0406262 -7.3414855 -228625.48 16960.733 25.35199 25.668755 26.063201 -4.46691 2.4804545 -1.2402272
|
|
||||||
104 24.937669 -11.379864 -11.383086 -4.0415475 -7.3415382 -227383.42 16956.934 25.351972 25.668242 26.057904 -4.46691 2.4804545 -1.2402272
|
|
||||||
105 24.937669 -11.380838 -11.384059 -4.0424685 -7.3415903 -226198.79 16953.155 25.351968 25.667743 26.052607 -4.46691 2.4804545 -1.2402272
|
|
||||||
106 24.937669 -11.38181 -11.385031 -4.0433894 -7.3416419 -225068.97 16949.395 25.351978 25.667258 26.04731 -4.46691 2.4804545 -1.2402272
|
|
||||||
107 24.937669 -11.382783 -11.386004 -4.0443101 -7.3416939 -223992.05 16945.652 25.352001 25.666786 26.042013 -4.46691 2.4804545 -1.2402272
|
|
||||||
108 24.937669 -11.383755 -11.386976 -4.0452307 -7.3417454 -222965.04 16941.926 25.352037 25.666326 26.036716 -4.46691 2.4804545 -1.2402272
|
|
||||||
109 24.937669 -11.384727 -11.387948 -4.0461513 -7.3417972 -221986.16 16938.216 25.352084 25.665879 26.031419 -4.46691 2.4804545 -1.2402272
|
|
||||||
110 24.937669 -11.385699 -11.38892 -4.0470718 -7.3418485 -221052.74 16934.521 25.352143 25.665444 26.026122 -4.46691 2.4804545 -1.2402272
|
|
||||||
111 24.937669 -11.38667 -11.389892 -4.0479923 -7.3418993 -220162.75 16930.841 25.352212 25.665019 26.020826 -4.46691 2.4804545 -1.2402272
|
|
||||||
112 24.937669 -11.387641 -11.390863 -4.048913 -7.3419496 -219314.21 16927.174 25.352291 25.664605 26.015529 -4.46691 2.4804545 -1.2402272
|
|
||||||
113 24.937669 -11.388612 -11.391833 -4.0498336 -7.3419995 -218505.28 16923.521 25.35238 25.664202 26.010232 -4.46691 2.4804545 -1.2402272
|
|
||||||
114 24.937669 -11.389582 -11.392803 -4.0507545 -7.3420489 -217734.19 16919.88 25.352478 25.663808 26.004935 -4.46691 2.4804545 -1.2402272
|
|
||||||
115 24.937669 -11.390553 -11.393774 -4.0516754 -7.3420988 -216999.89 16916.252 25.352585 25.663424 25.999638 -4.46691 2.4804545 -1.2402272
|
|
||||||
116 24.937669 -11.391524 -11.394745 -4.0525965 -7.3421486 -216300.32 16912.635 25.3527 25.663049 25.994341 -4.46691 2.4804545 -1.2402272
|
|
||||||
117 24.937669 -11.39201 -11.395231 -4.0530571 -7.3421737 -215967.06 16910.832 25.352761 25.662866 25.991693 -4.46691 2.4804545 -1.2402272
|
|
||||||
118 24.937669 -11.392232 -11.395453 -4.0532686 -7.3421844 -215803.49 16909.932 25.352792 25.662775 25.990368 -4.46691 2.4804545 -1.2402272
|
|
||||||
119 24.937669 -11.392243 -11.395465 -4.0532786 -7.342186 -215784.41 16909.819 25.352796 25.662764 25.990203 -4.46691 2.4804545 -1.2402272
|
|
||||||
120 24.937669 -11.392247 -11.395468 -4.0532822 -7.3421862 -215782.06 16909.805 25.352797 25.662763 25.990182 -4.46691 2.4804545 -1.2402272
|
|
||||||
121 24.937669 -11.392249 -11.39547 -4.053284 -7.3421863 -215780.89 16909.798 25.352797 25.662762 25.990172 -4.46691 2.4804545 -1.2402272
|
|
||||||
122 24.937669 -11.392249 -11.395471 -4.0532845 -7.3421863 -215780.6 16909.796 25.352797 25.662762 25.990169 -4.46691 2.4804545 -1.2402272
|
|
||||||
123 24.937669 -11.39225 -11.395471 -4.0532847 -7.3421863 -215780.45 16909.796 25.352797 25.662762 25.990168 -4.46691 2.4804545 -1.2402272
|
|
||||||
124 24.937669 -11.39225 -11.395471 -4.0532847 -7.3421863 -215780.41 16909.795 25.352797 25.662762 25.990168 -4.46691 2.4804545 -1.2402272
|
|
||||||
125 24.937669 -11.39225 -11.395471 -4.0532847 -7.3421863 -215780.41 16909.795 25.352797 25.662762 25.990168 -4.46691 2.4804545 -1.2402272
|
|
||||||
Loop time of 6.48088 on 4 procs for 119 steps with 1500 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = linesearch alpha is zero
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-11.1226132511 -11.3954710611 -11.3954710611
|
|
||||||
Force two-norm initial, final = 27009.2 6698.47
|
|
||||||
Force max component initial, final = 19644.3 6673.92
|
|
||||||
Final line search alpha, max atom move = 2.28633e-13 1.52588e-09
|
|
||||||
Iterations, force evaluations = 119 198
|
|
||||||
|
|
||||||
Pair time (%) = 6.18186 (95.3861)
|
|
||||||
Neigh time (%) = 0.13631 (2.10326)
|
|
||||||
Comm time (%) = 0.121525 (1.87513)
|
|
||||||
Outpt time (%) = 0.00443709 (0.0684643)
|
|
||||||
Other time (%) = 0.0367464 (0.566998)
|
|
||||||
|
|
||||||
Nlocal: 375 ave 375 max 375 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 6075 ave 6075 max 6075 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 268488 ave 268492 max 268483 min
|
|
||||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 1073950
|
|
||||||
Ave neighs/atom = 715.967
|
|
||||||
Neighbor list builds = 2
|
|
||||||
Dangerous builds = 0
|
|
||||||
min_modify dmax 0.005 line quadratic
|
|
||||||
|
|
||||||
velocity all create 300.1 2398378
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 416.923 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2
|
|
||||||
125 300.1 -11.356706 -11.395471 -4.0532847 -7.3421863 -212412.69 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
||||||
126 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
||||||
127 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
||||||
128 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
||||||
129 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
||||||
130 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
||||||
131 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
||||||
132 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
||||||
133 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
||||||
134 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
||||||
135 300.1 -11.883805 -11.92257 -2.247232 -9.6753381 -131419.33 16909.795 25.352797 25.662762 25.990168 -4.46691 3.011271 -1.5056355
|
|
||||||
Loop time of 0.445023 on 4 procs for 10 steps with 1500 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.314639 (70.7017)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.00810659 (1.82161)
|
|
||||||
Outpt time (%) = 0.000411868 (0.0925499)
|
|
||||||
Other time (%) = 0.121866 (27.3841)
|
|
||||||
|
|
||||||
Nlocal: 375 ave 375 max 375 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 6075 ave 6075 max 6075 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 271875 ave 271875 max 271875 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1087500
|
|
||||||
Ave neighs/atom = 725
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,69 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Pure Si crystal, structure created by LAMMPS, qeq off
|
|
||||||
|
|
||||||
units metal
|
|
||||||
atom_style charge
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
lattice diamond 5.43
|
|
||||||
Lattice spacing in x,y,z = 5.43 5.43 5.43
|
|
||||||
region box block 0 4 0 4 0 4
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (21.72 21.72 21.72)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 512 atoms
|
|
||||||
mass 1 29.0
|
|
||||||
|
|
||||||
pair_style comb
|
|
||||||
pair_coeff * * ffield.comb Si
|
|
||||||
|
|
||||||
neighbor 0.5 bin
|
|
||||||
neigh_modify every 1 delay 1 check yes
|
|
||||||
|
|
||||||
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
|
|
||||||
#dump_modify 1 append yes element Si
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
timestep 0.00020
|
|
||||||
|
|
||||||
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
|
|
||||||
thermo_modify norm yes
|
|
||||||
velocity all create 10.1 2398378
|
|
||||||
thermo 1
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 384.657 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
|
|
||||||
0 10.1 -5.2974091 -5.2987121 -5.2987121 0 -71570.238 10246.592 21.72 21.72 21.72 0
|
|
||||||
1 10.098269 -5.2974091 -5.2987119 -5.2987119 0 -71570.213 10246.592 21.72 21.72 21.72 0
|
|
||||||
2 10.093077 -5.2974091 -5.2987112 -5.2987112 0 -71570.137 10246.592 21.72 21.72 21.72 0
|
|
||||||
3 10.08443 -5.2974091 -5.2987101 -5.2987101 0 -71570.011 10246.592 21.72 21.72 21.72 0
|
|
||||||
4 10.072338 -5.2974091 -5.2987085 -5.2987085 0 -71569.835 10246.592 21.72 21.72 21.72 0
|
|
||||||
5 10.056815 -5.2974091 -5.2987065 -5.2987065 0 -71569.609 10246.592 21.72 21.72 21.72 0
|
|
||||||
6 10.037878 -5.2974091 -5.2987041 -5.2987041 0 -71569.334 10246.592 21.72 21.72 21.72 0
|
|
||||||
7 10.015548 -5.2974091 -5.2987012 -5.2987012 0 -71569.01 10246.592 21.72 21.72 21.72 0
|
|
||||||
8 9.9898514 -5.2974091 -5.2986979 -5.2986979 0 -71568.636 10246.592 21.72 21.72 21.72 0
|
|
||||||
9 9.9608163 -5.2974091 -5.2986941 -5.2986941 0 -71568.215 10246.592 21.72 21.72 21.72 0
|
|
||||||
10 9.9284757 -5.2974091 -5.29869 -5.29869 0 -71567.746 10246.592 21.72 21.72 21.72 0
|
|
||||||
Loop time of 0.131721 on 1 procs for 10 steps with 512 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.131023 (99.47)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000367165 (0.278744)
|
|
||||||
Outpt time (%) = 0.000140667 (0.106792)
|
|
||||||
Other time (%) = 0.000190258 (0.14444)
|
|
||||||
|
|
||||||
Nlocal: 512 ave 512 max 512 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 4861 ave 4861 max 4861 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 212992 ave 212992 max 212992 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 212992
|
|
||||||
Ave neighs/atom = 416
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,69 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Pure Si crystal, structure created by LAMMPS, qeq off
|
|
||||||
|
|
||||||
units metal
|
|
||||||
atom_style charge
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
lattice diamond 5.43
|
|
||||||
Lattice spacing in x,y,z = 5.43 5.43 5.43
|
|
||||||
region box block 0 4 0 4 0 4
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (21.72 21.72 21.72)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 512 atoms
|
|
||||||
mass 1 29.0
|
|
||||||
|
|
||||||
pair_style comb
|
|
||||||
pair_coeff * * ffield.comb Si
|
|
||||||
|
|
||||||
neighbor 0.5 bin
|
|
||||||
neigh_modify every 1 delay 1 check yes
|
|
||||||
|
|
||||||
#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
|
|
||||||
#dump_modify 1 append yes element Si
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
timestep 0.00020
|
|
||||||
|
|
||||||
thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
|
|
||||||
thermo_modify norm yes
|
|
||||||
velocity all create 10.1 2398378
|
|
||||||
thermo 1
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 383.808 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
|
|
||||||
0 10.1 -5.2974091 -5.2987121 -5.2987121 0 -71570.238 10246.592 21.72 21.72 21.72 0
|
|
||||||
1 10.098254 -5.2974091 -5.2987119 -5.2987119 0 -71570.212 10246.592 21.72 21.72 21.72 0
|
|
||||||
2 10.093019 -5.2974091 -5.2987112 -5.2987112 0 -71570.136 10246.592 21.72 21.72 21.72 0
|
|
||||||
3 10.0843 -5.2974091 -5.2987101 -5.2987101 0 -71570.008 10246.592 21.72 21.72 21.72 0
|
|
||||||
4 10.072108 -5.2974091 -5.2987085 -5.2987085 0 -71569.83 10246.592 21.72 21.72 21.72 0
|
|
||||||
5 10.056457 -5.2974091 -5.2987065 -5.2987065 0 -71569.601 10246.592 21.72 21.72 21.72 0
|
|
||||||
6 10.037364 -5.2974091 -5.298704 -5.298704 0 -71569.322 10246.592 21.72 21.72 21.72 0
|
|
||||||
7 10.014852 -5.2974091 -5.2987011 -5.2987011 0 -71568.993 10246.592 21.72 21.72 21.72 0
|
|
||||||
8 9.9889464 -5.2974091 -5.2986978 -5.2986978 0 -71568.614 10246.592 21.72 21.72 21.72 0
|
|
||||||
9 9.9596766 -5.2974091 -5.298694 -5.298694 0 -71568.187 10246.592 21.72 21.72 21.72 0
|
|
||||||
10 9.927076 -5.2974091 -5.2986898 -5.2986898 0 -71567.712 10246.592 21.72 21.72 21.72 0
|
|
||||||
Loop time of 0.0353957 on 4 procs for 10 steps with 512 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0332664 (93.9841)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.00170434 (4.81509)
|
|
||||||
Outpt time (%) = 0.000266969 (0.754241)
|
|
||||||
Other time (%) = 0.000158072 (0.446583)
|
|
||||||
|
|
||||||
Nlocal: 128 ave 128 max 128 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 3073 ave 3073 max 3073 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 53248 ave 53248 max 53248 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 212992
|
|
||||||
Ave neighs/atom = 416
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,296 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg
|
|
||||||
|
|
||||||
units metal
|
|
||||||
atom_style charge
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
lattice diamond 5.431
|
|
||||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
|
||||||
region box block 0 4 0 4 0 4
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 512 atoms
|
|
||||||
mass 1 29.0
|
|
||||||
change_box triclinic
|
|
||||||
|
|
||||||
velocity all create 1.0 277387
|
|
||||||
|
|
||||||
pair_style comb
|
|
||||||
pair_coeff * * ffield.comb Si
|
|
||||||
|
|
||||||
neighbor 0.5 bin
|
|
||||||
neigh_modify every 20 delay 0 check no
|
|
||||||
|
|
||||||
fix 1 all box/relax aniso 0.0 vmax 0.001
|
|
||||||
timestep 0.00020
|
|
||||||
|
|
||||||
thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz
|
|
||||||
thermo_modify norm yes
|
|
||||||
thermo 1
|
|
||||||
minimize 1.0e-14 1.0e-20 1000 10000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 385.344 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul
|
|
||||||
0 1 -5.298087 -5.298216 -5.298216 0
|
|
||||||
1 1 -5.3007406 -5.3008696 -5.3008696 0
|
|
||||||
2 1 -5.3032941 -5.3034231 -5.3034231 0
|
|
||||||
3 1 -5.3057463 -5.3058753 -5.3058753 0
|
|
||||||
4 1 -5.3080963 -5.3082253 -5.3082253 0
|
|
||||||
5 1 -5.310343 -5.310472 -5.310472 0
|
|
||||||
6 1 -5.3124852 -5.3126142 -5.3126142 0
|
|
||||||
7 1 -5.3145219 -5.3146509 -5.3146509 0
|
|
||||||
8 1 -5.316452 -5.3165811 -5.3165811 0
|
|
||||||
9 1 -5.3182744 -5.3184034 -5.3184034 0
|
|
||||||
10 1 -5.319988 -5.320117 -5.320117 0
|
|
||||||
11 1 -5.3215916 -5.3217206 -5.3217206 0
|
|
||||||
12 1 -5.3230841 -5.3232131 -5.3232131 0
|
|
||||||
13 1 -5.3244643 -5.3245933 -5.3245933 0
|
|
||||||
14 1 -5.3257312 -5.3258602 -5.3258602 0
|
|
||||||
15 1 -5.3268835 -5.3270126 -5.3270126 0
|
|
||||||
16 1 -5.3279202 -5.3280492 -5.3280492 0
|
|
||||||
17 1 -5.3288399 -5.3289689 -5.3289689 0
|
|
||||||
18 1 -5.3296416 -5.3297706 -5.3297706 0
|
|
||||||
19 1 -5.330324 -5.330453 -5.330453 0
|
|
||||||
20 1 -5.3308859 -5.3310149 -5.3310149 0
|
|
||||||
21 1 -5.3313261 -5.3314551 -5.3314551 0
|
|
||||||
22 1 -5.3316434 -5.3317725 -5.3317725 0
|
|
||||||
23 1 -5.3318366 -5.3319656 -5.3319656 0
|
|
||||||
24 1 -5.3319044 -5.3320335 -5.3320335 0
|
|
||||||
25 1 -5.3319045 -5.3320335 -5.3320335 0
|
|
||||||
26 1 -5.3319045 -5.3320335 -5.3320335 0
|
|
||||||
Loop time of 0.641141 on 1 procs for 26 steps with 512 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = linesearch alpha is zero
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-5.29821600825 -5.33203354013 -5.33203354013
|
|
||||||
Force two-norm initial, final = 799.113 0.221963
|
|
||||||
Force max component initial, final = 461.368 0.12815
|
|
||||||
Final line search alpha, max atom move = 0.000121927 1.5625e-05
|
|
||||||
Iterations, force evaluations = 26 37
|
|
||||||
|
|
||||||
Pair time (%) = 0.512635 (79.9566)
|
|
||||||
Neigh time (%) = 0.121496 (18.95)
|
|
||||||
Comm time (%) = 0.00175428 (0.273619)
|
|
||||||
Outpt time (%) = 0.00022912 (0.0357363)
|
|
||||||
Other time (%) = 0.00502706 (0.78408)
|
|
||||||
|
|
||||||
Nlocal: 512 ave 512 max 512 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 4861 ave 4861 max 4861 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 225280 ave 225280 max 225280 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 225280
|
|
||||||
Ave neighs/atom = 440
|
|
||||||
Neighbor list builds = 3
|
|
||||||
Dangerous builds = 0
|
|
||||||
min_modify dmax 0.2 line quadratic
|
|
||||||
|
|
||||||
unfix 1
|
|
||||||
run 1
|
|
||||||
WARNING: No fixes defined, atoms won't move (verlet.cpp:52)
|
|
||||||
Memory usage per processor = 384.352 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul
|
|
||||||
26 1 -5.3319045 -5.3320335 -5.3320335 0
|
|
||||||
27 1 -5.3319045 -5.3320335 -5.3320335 0
|
|
||||||
Loop time of 0.0137792 on 1 procs for 1 steps with 512 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0137219 (99.5847)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 3.69549e-05 (0.268194)
|
|
||||||
Outpt time (%) = 9.77516e-06 (0.0709416)
|
|
||||||
Other time (%) = 1.04904e-05 (0.0761325)
|
|
||||||
|
|
||||||
Nlocal: 512 ave 512 max 512 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 4861 ave 4861 max 4861 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 225280 ave 225280 max 225280 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 225280
|
|
||||||
Ave neighs/atom = 440
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
### copy lines after this to any input script for elastic calculations ###
|
|
||||||
## Elastic constants calculations: strain box, measure box stress
|
|
||||||
## strain x, measure s_x, s_y, s_z, s_yz:
|
|
||||||
## calculates C11, C12, C13 and C14
|
|
||||||
|
|
||||||
fix 2 all deform 1 x scale 1.0001 remap x
|
|
||||||
compute perfx all stress/atom pair
|
|
||||||
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
|
|
||||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:471)
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 384.81 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
|
||||||
27 21.201945 21.201945 21.201945 0 0 0 200385.55 200385.55 200385.55 -8.8447721e-06 -8.4498844e-06 -3.4721654e-06
|
|
||||||
28 21.202157 21.201945 21.201945 0 0 0 200385.55 200385.55 200385.55 -9.2168914e-06 -8.6256272e-06 -2.98407e-06
|
|
||||||
29 21.202369 21.201945 21.201945 0 0 0 310358.27 310352.06 310352.06 -8.4833253e-06 -7.9020222e-06 -2.5493378e-06
|
|
||||||
30 21.202581 21.201945 21.201945 0 0 0 420331.84 420315.03 420315.03 -8.8006585e-06 -8.0215558e-06 -3.3761116e-06
|
|
||||||
31 21.202793 21.201945 21.201945 0 0 0 530306.27 530274.45 530274.45 -8.5096512e-06 -7.6252451e-06 -5.0268132e-06
|
|
||||||
32 21.203005 21.201945 21.201945 0 0 0 640281.55 640230.33 640230.33 -8.1652807e-06 -8.8525987e-06 -6.7073981e-06
|
|
||||||
33 21.203217 21.201945 21.201945 0 0 0 750257.69 750182.67 750182.67 -8.0727845e-06 -7.9112719e-06 -5.5575991e-06
|
|
||||||
34 21.203429 21.201945 21.201945 0 0 0 860234.68 860131.46 860131.46 -8.7195464e-06 -8.420001e-06 -3.5539889e-06
|
|
||||||
35 21.203641 21.201945 21.201945 0 0 0 970212.53 970076.71 970076.71 -9.1912771e-06 -8.7423147e-06 -6.3680082e-06
|
|
||||||
36 21.203853 21.201945 21.201945 0 0 0 1080191.2 1080018.4 1080018.4 -8.7416032e-06 -8.6889515e-06 -6.1602475e-06
|
|
||||||
37 21.204065 21.201945 21.201945 0 0 0 1190170.8 1189956.6 1189956.6 -8.263469e-06 -8.460557e-06 -2.753541e-06
|
|
||||||
Loop time of 0.165838 on 1 procs for 10 steps with 512 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.163672 (98.694)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000379562 (0.228875)
|
|
||||||
Outpt time (%) = 0.00165892 (1.00032)
|
|
||||||
Other time (%) = 0.000127316 (0.076771)
|
|
||||||
|
|
||||||
Nlocal: 512 ave 512 max 512 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 4861 ave 4861 max 4861 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 225280 ave 225280 max 225280 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 225280
|
|
||||||
Ave neighs/atom = 440
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
## strain z, measure s_z: calculates C33
|
|
||||||
|
|
||||||
fix 2 all deform 1 z scale 1.0001 remap x
|
|
||||||
compute perfz all stress/atom pair
|
|
||||||
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 385.268 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
|
||||||
37 21.204065 21.201945 21.201945 0 0 0 1300151.2 1299891.2 1299891.2 -8.5068051e-06 -8.341735e-06 -1.0682601e-05
|
|
||||||
38 21.204065 21.201945 21.202157 0 0 0 1300151.2 1299891.2 1299891.2 -8.6917976e-06 -8.5608798e-06 -9.949746e-06
|
|
||||||
39 21.204065 21.201945 21.202369 0 0 0 1410093.3 1409811.3 1409839.5 -3.943896e-06 -5.7881281e-06 -1.2222307e-05
|
|
||||||
40 21.204065 21.201945 21.202581 0 0 0 1520031.8 1519727.8 1519788.6 5.9268724e-07 -7.7433557e-06 -1.0823479e-05
|
|
||||||
41 21.204065 21.201945 21.202793 0 0 0 1629966.8 1629640.8 1629738.6 -4.0790828e-06 -7.9582315e-06 -8.9045388e-06
|
|
||||||
42 21.204065 21.201945 21.203005 0 0 0 1739898.2 1739550.3 1739689.4 -7.4637325e-06 -7.3819089e-06 -1.0844825e-05
|
|
||||||
43 21.204065 21.201945 21.203217 0 0 0 1849826.1 1849456.2 1849641.1 -1.3091771e-07 -7.8351404e-06 -1.0877554e-05
|
|
||||||
44 21.204065 21.201945 21.203429 0 0 0 1959750.5 1959358.6 1959593.7 5.9909083e-06 -6.7621843e-06 -1.1562738e-05
|
|
||||||
45 21.204065 21.201945 21.203641 0 0 0 2069671.3 2069257.4 2069547.1 5.3697607e-06 -7.5476906e-06 -1.0171025e-05
|
|
||||||
46 21.204065 21.201945 21.203853 0 0 0 2179588.5 2179152.7 2179501.4 7.4559059e-06 -8.3858486e-06 -1.0113393e-05
|
|
||||||
47 21.204065 21.201945 21.204065 0 0 0 2289502.3 2289044.4 2289456.5 8.1389548e-06 -7.1328807e-06 -1.1707174e-05
|
|
||||||
Loop time of 0.1659 on 1 procs for 10 steps with 512 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.163715 (98.6829)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000379801 (0.228934)
|
|
||||||
Outpt time (%) = 0.00167823 (1.01159)
|
|
||||||
Other time (%) = 0.000127077 (0.0765986)
|
|
||||||
|
|
||||||
Nlocal: 512 ave 512 max 512 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 4861 ave 4861 max 4861 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 225280 ave 225280 max 225280 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 225280
|
|
||||||
Ave neighs/atom = 440
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
## strain yz, measure s_yz: calculates C44
|
|
||||||
|
|
||||||
fix 2 all deform 1 yz erate 0.0001 remap x
|
|
||||||
compute perfyz all stress/atom pair
|
|
||||||
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 385.725 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
|
||||||
47 21.204065 21.201945 21.204065 0 0 0 2399412.4 2398932.6 2399412.4 1.2782265e-05 -8.2784107e-06 -1.164883e-05
|
|
||||||
48 21.204065 21.201945 21.204065 0 0 4.2408131e-07 2399412.4 2398932.6 2399412.4 1.2881164e-05 -7.8749849e-06 -1.141759e-05
|
|
||||||
49 21.204065 21.201945 21.204065 0 0 8.4816261e-07 2399412.4 2398932.6 2399412.4 1.3132327e-05 -8.5857827e-06 219.84282
|
|
||||||
50 21.204065 21.201945 21.204065 0 0 1.2722439e-06 2399412.4 2398932.6 2399412.4 1.3429026e-05 -6.4875418e-06 439.68565
|
|
||||||
51 21.204065 21.201945 21.204065 0 0 1.6963252e-06 2399412.4 2398932.6 2399412.4 1.3087502e-05 -5.472218e-06 659.52848
|
|
||||||
52 21.204065 21.201945 21.204065 0 0 2.1204065e-06 2399412.4 2398932.6 2399412.4 1.331305e-05 -1.5510903e-07 879.37131
|
|
||||||
53 21.204065 21.201945 21.204065 0 0 2.5444878e-06 2399412.4 2398932.6 2399412.4 1.3029158e-05 1.0452072e-06 1099.2141
|
|
||||||
54 21.204065 21.201945 21.204065 0 0 2.9685691e-06 2399412.4 2398932.6 2399412.4 1.245497e-05 3.791633e-06 1319.057
|
|
||||||
55 21.204065 21.201945 21.204065 0 0 3.3926505e-06 2399412.4 2398932.6 2399412.4 1.2748824e-05 8.154608e-06 1538.8998
|
|
||||||
56 21.204065 21.201945 21.204065 0 0 3.8167318e-06 2399412.4 2398932.6 2399412.4 1.3488082e-05 1.0240753e-05 1758.7426
|
|
||||||
57 21.204065 21.201945 21.204065 0 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1.2915317e-05 1.3717899e-05 1978.5855
|
|
||||||
Loop time of 0.165923 on 1 procs for 10 steps with 512 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.163732 (98.6796)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000390053 (0.235081)
|
|
||||||
Outpt time (%) = 0.00167251 (1.008)
|
|
||||||
Other time (%) = 0.000128269 (0.0773065)
|
|
||||||
|
|
||||||
Nlocal: 512 ave 512 max 512 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 4861 ave 4861 max 4861 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 225280 ave 225280 max 225280 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 225280
|
|
||||||
Ave neighs/atom = 440
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
## strain xy, measure s_xy: calculates C66
|
|
||||||
|
|
||||||
fix 2 all deform 1 xy erate 0.0001 remap x
|
|
||||||
compute perfxy all stress/atom pair
|
|
||||||
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 386.183 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
|
||||||
57 21.204065 21.201945 21.204065 0 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1.2363897e-05 1.9987719e-05 2198.4283
|
|
||||||
58 21.204065 21.201945 21.204065 4.240389e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1.2859108e-05 1.9237788e-05 2198.4283
|
|
||||||
59 21.204065 21.201945 21.204065 8.480778e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 219.84283 -0.00012237462 2198.4283
|
|
||||||
60 21.204065 21.201945 21.204065 1.2721167e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 439.68565 -0.00026263658 2198.4283
|
|
||||||
61 21.204065 21.201945 21.204065 1.6961556e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 659.52847 -0.00040342648 2198.4283
|
|
||||||
62 21.204065 21.201945 21.204065 2.1201945e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 879.37129 -0.00054391257 2198.4283
|
|
||||||
63 21.204065 21.201945 21.204065 2.5442334e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1099.2141 -0.00068552355 2198.4283
|
|
||||||
64 21.204065 21.201945 21.204065 2.9682723e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1319.0569 -0.00082718719 2198.4283
|
|
||||||
65 21.204065 21.201945 21.204065 3.3923112e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1538.8998 -0.00096788602 2198.4283
|
|
||||||
66 21.204065 21.201945 21.204065 3.8163501e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1758.7426 -0.0011099011 2198.4283
|
|
||||||
67 21.204065 21.201945 21.204065 4.240389e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1978.5854 -0.0012526114 2198.4283
|
|
||||||
Loop time of 0.166279 on 1 procs for 10 steps with 512 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.164098 (98.6882)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.000380278 (0.228698)
|
|
||||||
Outpt time (%) = 0.00167036 (1.00455)
|
|
||||||
Other time (%) = 0.000130653 (0.0785748)
|
|
||||||
|
|
||||||
Nlocal: 512 ave 512 max 512 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 4861 ave 4861 max 4861 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 225280 ave 225280 max 225280 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 225280
|
|
||||||
Ave neighs/atom = 440
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,296 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg
|
|
||||||
|
|
||||||
units metal
|
|
||||||
atom_style charge
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
lattice diamond 5.431
|
|
||||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
|
||||||
region box block 0 4 0 4 0 4
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 512 atoms
|
|
||||||
mass 1 29.0
|
|
||||||
change_box triclinic
|
|
||||||
|
|
||||||
velocity all create 1.0 277387
|
|
||||||
|
|
||||||
pair_style comb
|
|
||||||
pair_coeff * * ffield.comb Si
|
|
||||||
|
|
||||||
neighbor 0.5 bin
|
|
||||||
neigh_modify every 20 delay 0 check no
|
|
||||||
|
|
||||||
fix 1 all box/relax aniso 0.0 vmax 0.001
|
|
||||||
timestep 0.00020
|
|
||||||
|
|
||||||
thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz
|
|
||||||
thermo_modify norm yes
|
|
||||||
thermo 1
|
|
||||||
minimize 1.0e-14 1.0e-20 1000 10000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 384.499 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul
|
|
||||||
0 1 -5.298087 -5.298216 -5.298216 0
|
|
||||||
1 1 -5.3007406 -5.3008696 -5.3008696 0
|
|
||||||
2 1 -5.3032941 -5.3034231 -5.3034231 0
|
|
||||||
3 1 -5.3057463 -5.3058753 -5.3058753 0
|
|
||||||
4 1 -5.3080963 -5.3082253 -5.3082253 0
|
|
||||||
5 1 -5.310343 -5.310472 -5.310472 0
|
|
||||||
6 1 -5.3124852 -5.3126142 -5.3126142 0
|
|
||||||
7 1 -5.3145219 -5.3146509 -5.3146509 0
|
|
||||||
8 1 -5.316452 -5.3165811 -5.3165811 0
|
|
||||||
9 1 -5.3182744 -5.3184034 -5.3184034 0
|
|
||||||
10 1 -5.319988 -5.320117 -5.320117 0
|
|
||||||
11 1 -5.3215916 -5.3217206 -5.3217206 0
|
|
||||||
12 1 -5.3230841 -5.3232131 -5.3232131 0
|
|
||||||
13 1 -5.3244643 -5.3245933 -5.3245933 0
|
|
||||||
14 1 -5.3257312 -5.3258602 -5.3258602 0
|
|
||||||
15 1 -5.3268835 -5.3270126 -5.3270126 0
|
|
||||||
16 1 -5.3279202 -5.3280492 -5.3280492 0
|
|
||||||
17 1 -5.3288399 -5.3289689 -5.3289689 0
|
|
||||||
18 1 -5.3296416 -5.3297706 -5.3297706 0
|
|
||||||
19 1 -5.330324 -5.330453 -5.330453 0
|
|
||||||
20 1 -5.3308859 -5.3310149 -5.3310149 0
|
|
||||||
21 1 -5.3313261 -5.3314551 -5.3314551 0
|
|
||||||
22 1 -5.3316434 -5.3317725 -5.3317725 0
|
|
||||||
23 1 -5.3318366 -5.3319656 -5.3319656 0
|
|
||||||
24 1 -5.3319044 -5.3320335 -5.3320335 0
|
|
||||||
25 1 -5.3319045 -5.3320335 -5.3320335 0
|
|
||||||
26 1 -5.3319045 -5.3320335 -5.3320335 0
|
|
||||||
Loop time of 0.250753 on 4 procs for 26 steps with 512 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = linesearch alpha is zero
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-5.29821600825 -5.33203354012 -5.33203354012
|
|
||||||
Force two-norm initial, final = 799.113 0.221963
|
|
||||||
Force max component initial, final = 461.368 0.12815
|
|
||||||
Final line search alpha, max atom move = 0.000121927 1.5625e-05
|
|
||||||
Iterations, force evaluations = 26 37
|
|
||||||
|
|
||||||
Pair time (%) = 0.132469 (52.8283)
|
|
||||||
Neigh time (%) = 0.0654684 (26.1087)
|
|
||||||
Comm time (%) = 0.0481624 (19.2071)
|
|
||||||
Outpt time (%) = 0.000469863 (0.187381)
|
|
||||||
Other time (%) = 0.00418389 (1.66853)
|
|
||||||
|
|
||||||
Nlocal: 128 ave 164 max 100 min
|
|
||||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
||||||
Nghost: 3073 ave 3101 max 3037 min
|
|
||||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 56320 ave 72160 max 44000 min
|
|
||||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 225280
|
|
||||||
Ave neighs/atom = 440
|
|
||||||
Neighbor list builds = 3
|
|
||||||
Dangerous builds = 0
|
|
||||||
min_modify dmax 0.2 line quadratic
|
|
||||||
|
|
||||||
unfix 1
|
|
||||||
run 1
|
|
||||||
WARNING: No fixes defined, atoms won't move (verlet.cpp:52)
|
|
||||||
Memory usage per processor = 383.507 Mbytes
|
|
||||||
Step Temp TotEng PotEng E_vdwl E_coul
|
|
||||||
26 1 -5.3319045 -5.3320335 -5.3320335 0
|
|
||||||
27 1 -5.3319045 -5.3320335 -5.3320335 0
|
|
||||||
Loop time of 0.00479984 on 4 procs for 1 steps with 512 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.00358206 (74.6287)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.00118113 (24.6076)
|
|
||||||
Outpt time (%) = 2.31266e-05 (0.48182)
|
|
||||||
Other time (%) = 1.35303e-05 (0.28189)
|
|
||||||
|
|
||||||
Nlocal: 128 ave 164 max 100 min
|
|
||||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
||||||
Nghost: 3073 ave 3101 max 3037 min
|
|
||||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 56320 ave 72160 max 44000 min
|
|
||||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 225280
|
|
||||||
Ave neighs/atom = 440
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
### copy lines after this to any input script for elastic calculations ###
|
|
||||||
## Elastic constants calculations: strain box, measure box stress
|
|
||||||
## strain x, measure s_x, s_y, s_z, s_yz:
|
|
||||||
## calculates C11, C12, C13 and C14
|
|
||||||
|
|
||||||
fix 2 all deform 1 x scale 1.0001 remap x
|
|
||||||
compute perfx all stress/atom pair
|
|
||||||
compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6]
|
|
||||||
WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:471)
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 383.965 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6]
|
|
||||||
27 21.201945 21.201945 21.201945 0 0 0 200385.55 200385.55 200385.55 -7.7070687e-06 -3.8058632e-06 -1.3983292e-05
|
|
||||||
28 21.202157 21.201945 21.201945 0 0 0 200385.55 200385.55 200385.55 -7.6074574e-06 -3.7702878e-06 -1.3585558e-05
|
|
||||||
29 21.202369 21.201945 21.201945 0 0 0 310358.27 310352.06 310352.06 -6.6668421e-06 -3.6792146e-06 -7.5669014e-06
|
|
||||||
30 21.202581 21.201945 21.201945 0 0 0 420331.84 420315.03 420315.03 -7.1762828e-06 -3.9709334e-06 -8.7117198e-06
|
|
||||||
31 21.202793 21.201945 21.201945 0 0 0 530306.27 530274.45 530274.45 -7.4146384e-06 -3.7098095e-06 -8.0407666e-06
|
|
||||||
32 21.203005 21.201945 21.201945 0 0 0 640281.55 640230.33 640230.33 -6.9144473e-06 -3.671388e-06 -9.8821526e-06
|
|
||||||
33 21.203217 21.201945 21.201945 0 0 0 750257.69 750182.67 750182.67 -6.8219511e-06 -3.598814e-06 -9.722063e-06
|
|
||||||
34 21.203429 21.201945 21.201945 0 0 0 860234.68 860131.46 860131.46 -5.8386453e-06 -4.1658869e-06 -1.1708597e-05
|
|
||||||
35 21.203641 21.201945 21.201945 0 0 0 970212.53 970076.71 970076.71 -6.7991828e-06 -4.0449303e-06 -1.4273588e-05
|
|
||||||
36 21.203853 21.201945 21.201945 0 0 0 1080191.2 1080018.4 1080018.4 -6.9471768e-06 -4.0342577e-06 -6.4647735e-06
|
|
||||||
37 21.204065 21.201945 21.201945 0 0 0 1190170.8 1189956.6 1189956.6 -6.5373474e-06 -3.5354897e-06 -7.4680016e-06
|
|
||||||
Loop time of 0.0582895 on 4 procs for 10 steps with 512 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0428118 (73.4468)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.0132927 (22.8047)
|
|
||||||
Outpt time (%) = 0.00210714 (3.61496)
|
|
||||||
Other time (%) = 7.78437e-05 (0.133547)
|
|
||||||
|
|
||||||
Nlocal: 128 ave 164 max 100 min
|
|
||||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
||||||
Nghost: 3073 ave 3101 max 3037 min
|
|
||||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 56320 ave 72160 max 44000 min
|
|
||||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 225280
|
|
||||||
Ave neighs/atom = 440
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
## strain z, measure s_z: calculates C33
|
|
||||||
|
|
||||||
fix 2 all deform 1 z scale 1.0001 remap x
|
|
||||||
compute perfz all stress/atom pair
|
|
||||||
compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6]
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 384.423 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6]
|
|
||||||
37 21.204065 21.201945 21.201945 0 0 0 1300151.2 1299891.2 1299891.2 -7.732683e-06 -3.9915672e-06 -1.0324e-05
|
|
||||||
38 21.204065 21.201945 21.202157 0 0 0 1300151.2 1299891.2 1299891.2 -7.6593976e-06 -3.7304432e-06 -1.0456341e-05
|
|
||||||
39 21.204065 21.201945 21.202369 0 0 0 1410093.3 1409811.3 1409839.5 -8.7024702e-06 -2.759233e-06 -1.2029488e-05
|
|
||||||
40 21.204065 21.201945 21.202581 0 0 0 1520031.8 1519727.8 1519788.6 -1.2521141e-05 -3.7197706e-06 -1.131869e-05
|
|
||||||
41 21.204065 21.201945 21.202793 0 0 0 1629966.8 1629640.8 1629738.6 -1.5294604e-05 -4.3451873e-06 -1.0193082e-05
|
|
||||||
42 21.204065 21.201945 21.203005 0 0 0 1739898.2 1739550.3 1739689.4 -2.1207246e-05 -2.4511495e-06 -1.127173e-05
|
|
||||||
43 21.204065 21.201945 21.203217 0 0 0 1849826.1 1849456.2 1849641.1 -2.2560537e-05 -4.0741022e-06 -1.0863324e-05
|
|
||||||
44 21.204065 21.201945 21.203429 0 0 0 1959750.5 1959358.6 1959593.7 -2.5883997e-05 -3.9545687e-06 -9.4637851e-06
|
|
||||||
45 21.204065 21.201945 21.203641 0 0 0 2069671.3 2069257.4 2069547.1 -3.1642953e-05 -3.5852953e-06 -1.0898899e-05
|
|
||||||
46 21.204065 21.201945 21.203853 0 0 0 2179588.5 2179152.7 2179501.4 -2.3043652e-05 -4.3067658e-06 -9.9049209e-06
|
|
||||||
47 21.204065 21.201945 21.204065 0 0 0 2289502.3 2289044.4 2289456.5 -2.4092416e-05 -3.0054153e-06 -1.0928783e-05
|
|
||||||
Loop time of 0.0580854 on 4 procs for 10 steps with 512 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0426171 (73.3696)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.0133364 (22.96)
|
|
||||||
Outpt time (%) = 0.00205803 (3.54311)
|
|
||||||
Other time (%) = 7.39098e-05 (0.127243)
|
|
||||||
|
|
||||||
Nlocal: 128 ave 164 max 100 min
|
|
||||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
||||||
Nghost: 3073 ave 3101 max 3037 min
|
|
||||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 56320 ave 72160 max 44000 min
|
|
||||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 225280
|
|
||||||
Ave neighs/atom = 440
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
## strain yz, measure s_yz: calculates C44
|
|
||||||
|
|
||||||
fix 2 all deform 1 yz erate 0.0001 remap x
|
|
||||||
compute perfyz all stress/atom pair
|
|
||||||
compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6]
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 384.88 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6]
|
|
||||||
47 21.204065 21.201945 21.204065 0 0 0 2399412.4 2398932.6 2399412.4 -2.394798e-05 -4.7607087e-06 -9.6708344e-06
|
|
||||||
48 21.204065 21.201945 21.204065 0 0 4.2408131e-07 2399412.4 2398932.6 2399412.4 -2.4658066e-05 -3.597391e-06 -1.0876843e-05
|
|
||||||
49 21.204065 21.201945 21.204065 0 0 8.4816261e-07 2399412.4 2398932.6 2399412.4 -2.4053995e-05 -6.6063638e-06 219.84282
|
|
||||||
50 21.204065 21.201945 21.204065 0 0 1.2722439e-06 2399412.4 2398932.6 2399412.4 -2.4549205e-05 -9.9312468e-06 439.68565
|
|
||||||
51 21.204065 21.201945 21.204065 0 0 1.6963252e-06 2399412.4 2398932.6 2399412.4 -2.4068225e-05 -1.3762013e-05 659.52848
|
|
||||||
52 21.204065 21.201945 21.204065 0 0 2.1204065e-06 2399412.4 2398932.6 2399412.4 -2.4051149e-05 -1.3256841e-05 879.37131
|
|
||||||
53 21.204065 21.201945 21.204065 0 0 2.5444878e-06 2399412.4 2398932.6 2399412.4 -2.387754e-05 -1.4584518e-05 1099.2141
|
|
||||||
54 21.204065 21.201945 21.204065 0 0 2.9685691e-06 2399412.4 2398932.6 2399412.4 -2.4606126e-05 -1.4511944e-05 1319.057
|
|
||||||
55 21.204065 21.201945 21.204065 0 0 3.3926505e-06 2399412.4 2398932.6 2399412.4 -2.4684392e-05 -1.3372817e-05 1538.8998
|
|
||||||
56 21.204065 21.201945 21.204065 0 0 3.8167318e-06 2399412.4 2398932.6 2399412.4 -2.4492996e-05 -1.3092483e-05 1758.7426
|
|
||||||
57 21.204065 21.201945 21.204065 0 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 -2.4132261e-05 -1.5846735e-05 1978.5855
|
|
||||||
Loop time of 0.0582204 on 4 procs for 10 steps with 512 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0425564 (73.0954)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.0134656 (23.1287)
|
|
||||||
Outpt time (%) = 0.00212365 (3.64761)
|
|
||||||
Other time (%) = 7.46846e-05 (0.128279)
|
|
||||||
|
|
||||||
Nlocal: 128 ave 164 max 100 min
|
|
||||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
||||||
Nghost: 3073 ave 3101 max 3037 min
|
|
||||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 56320 ave 72160 max 44000 min
|
|
||||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 225280
|
|
||||||
Ave neighs/atom = 440
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
## strain xy, measure s_xy: calculates C66
|
|
||||||
|
|
||||||
fix 2 all deform 1 xy erate 0.0001 remap x
|
|
||||||
compute perfxy all stress/atom pair
|
|
||||||
compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6]
|
|
||||||
thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6]
|
|
||||||
run 10
|
|
||||||
Memory usage per processor = 385.338 Mbytes
|
|
||||||
Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6]
|
|
||||||
57 21.204065 21.201945 21.204065 0 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 -2.3903155e-05 -1.5495249e-05 2198.4283
|
|
||||||
58 21.204065 21.201945 21.204065 4.240389e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 -2.4564147e-05 -1.6061611e-05 2198.4283
|
|
||||||
59 21.204065 21.201945 21.204065 8.480778e-07 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 219.8428 -0.00015851218 2198.4283
|
|
||||||
60 21.204065 21.201945 21.204065 1.2721167e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 439.68561 -0.0003005522 2198.4283
|
|
||||||
61 21.204065 21.201945 21.204065 1.6961556e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 659.52844 -0.00044221512 2198.4283
|
|
||||||
62 21.204065 21.201945 21.204065 2.1201945e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 879.37126 -0.0005848827 2198.4283
|
|
||||||
63 21.204065 21.201945 21.204065 2.5442334e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1099.2141 -0.00072538515 2198.4283
|
|
||||||
64 21.204065 21.201945 21.204065 2.9682723e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1319.0569 -0.00086665461 2198.4283
|
|
||||||
65 21.204065 21.201945 21.204065 3.3923112e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1538.8997 -0.0010079945 2198.4283
|
|
||||||
66 21.204065 21.201945 21.204065 3.8163501e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1758.7425 -0.0011483945 2198.4283
|
|
||||||
67 21.204065 21.201945 21.204065 4.240389e-06 0 4.2408131e-06 2399412.4 2398932.6 2399412.4 1978.5854 -0.0012892271 2198.4283
|
|
||||||
Loop time of 0.0581976 on 4 procs for 10 steps with 512 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0426993 (73.3695)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0.013256 (22.7775)
|
|
||||||
Outpt time (%) = 0.00216591 (3.72165)
|
|
||||||
Other time (%) = 7.64728e-05 (0.131402)
|
|
||||||
|
|
||||||
Nlocal: 128 ave 164 max 104 min
|
|
||||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
|
||||||
Nghost: 3073 ave 3097 max 3037 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 56320 ave 72160 max 45760 min
|
|
||||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 225280
|
|
||||||
Ave neighs/atom = 440
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,130 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d LJ crack simulation
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
boundary s s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
# create geometry
|
|
||||||
|
|
||||||
lattice hex 0.93
|
|
||||||
Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
|
|
||||||
region box block 0 100 0 40 -0.25 0.25
|
|
||||||
create_box 5 box
|
|
||||||
Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 8141 atoms
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
mass 2 1.0
|
|
||||||
mass 3 1.0
|
|
||||||
mass 4 1.0
|
|
||||||
mass 5 1.0
|
|
||||||
|
|
||||||
# LJ potentials
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff * * 1.0 1.0 2.5
|
|
||||||
|
|
||||||
# define groups
|
|
||||||
|
|
||||||
region 1 block INF INF INF 1.25 INF INF
|
|
||||||
group lower region 1
|
|
||||||
302 atoms in group lower
|
|
||||||
region 2 block INF INF 38.75 INF INF INF
|
|
||||||
group upper region 2
|
|
||||||
302 atoms in group upper
|
|
||||||
group boundary union lower upper
|
|
||||||
604 atoms in group boundary
|
|
||||||
group mobile subtract all boundary
|
|
||||||
7537 atoms in group mobile
|
|
||||||
|
|
||||||
region leftupper block INF 20 20 INF INF INF
|
|
||||||
region leftlower block INF 20 INF 20 INF INF
|
|
||||||
group leftupper region leftupper
|
|
||||||
841 atoms in group leftupper
|
|
||||||
group leftlower region leftlower
|
|
||||||
841 atoms in group leftlower
|
|
||||||
|
|
||||||
set group leftupper type 2
|
|
||||||
841 settings made for type
|
|
||||||
set group leftlower type 3
|
|
||||||
841 settings made for type
|
|
||||||
set group lower type 4
|
|
||||||
302 settings made for type
|
|
||||||
set group upper type 5
|
|
||||||
302 settings made for type
|
|
||||||
|
|
||||||
# initial velocities
|
|
||||||
|
|
||||||
compute new mobile temp
|
|
||||||
velocity mobile create 0.01 887723 temp new
|
|
||||||
velocity upper set 0.0 0.3 0.0
|
|
||||||
velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes
|
|
||||||
|
|
||||||
# fixes
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 boundary setforce NULL 0.0 0.0
|
|
||||||
|
|
||||||
# run
|
|
||||||
|
|
||||||
timestep 0.003
|
|
||||||
thermo 200
|
|
||||||
thermo_modify temp new
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
neigh_modify exclude type 2 3
|
|
||||||
dump 1 all atom 500 dump.crack
|
|
||||||
run 5000
|
|
||||||
Memory usage per processor = 2.06456 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 0.065651733 -3.2595015 0 -3.1987287 -0.03625351 8602.1883
|
|
||||||
200 0.060086376 -3.2531936 0 -3.1975725 -0.23134158 8635.4
|
|
||||||
400 0.060533553 -3.2509973 0 -3.1949623 -0.43071023 8675.8283
|
|
||||||
600 0.06082965 -3.2466949 0 -3.1903858 -0.6030901 8713.3314
|
|
||||||
800 0.061677224 -3.2413215 0 -3.1842278 -0.74856841 8752.7927
|
|
||||||
1000 0.062383731 -3.2349273 0 -3.1771796 -0.87459354 8789.671
|
|
||||||
1200 0.063709246 -3.2276094 0 -3.1686347 -0.98058454 8825.4386
|
|
||||||
1400 0.065404552 -3.2196608 0 -3.1591168 -1.0699554 8863.034
|
|
||||||
1600 0.067579602 -3.2110378 0 -3.1484804 -1.1460845 8897.2152
|
|
||||||
1800 0.069324241 -3.2018536 0 -3.1376812 -1.2025669 8929.5485
|
|
||||||
2000 0.071014927 -3.1921108 0 -3.1263733 -1.2434925 8960.5106
|
|
||||||
2200 0.072992881 -3.1818701 0 -3.1143017 -1.2706212 9000.9309
|
|
||||||
2400 0.075000723 -3.1712313 0 -3.1018043 -1.2835822 9031.5102
|
|
||||||
2600 0.076843477 -3.1601004 0 -3.0889675 -1.2797332 9068.6361
|
|
||||||
2800 0.078671706 -3.1487747 0 -3.0759495 -1.2664476 9100.45
|
|
||||||
3000 0.080713586 -3.1373277 0 -3.0626123 -1.2445454 9131.0432
|
|
||||||
3200 0.08309469 -3.1260242 0 -3.0491047 -1.2150129 9165.4844
|
|
||||||
3400 0.085424766 -3.1146623 0 -3.0355859 -1.1843858 9203.3855
|
|
||||||
3600 0.087396485 -3.1029493 0 -3.0220477 -1.1438492 9230.2539
|
|
||||||
3800 0.089007987 -3.090822 0 -3.0084286 -1.1004992 9255.5005
|
|
||||||
4000 0.089813071 -3.0794078 0 -2.9962692 -1.0632524 9278.281
|
|
||||||
4200 0.08584753 -3.0668559 0 -2.9873882 -1.0383674 9305.2666
|
|
||||||
4400 0.086197517 -3.0559678 0 -2.9761761 -1.0292345 9325.4174
|
|
||||||
4600 0.086766447 -3.0437627 0 -2.9634443 -1.0212664 9358.4367
|
|
||||||
4800 0.088195149 -3.0328502 0 -2.9512093 -1.0275959 9392.0495
|
|
||||||
5000 0.089415266 -3.0228825 0 -2.9401122 -1.0219203 9432.5928
|
|
||||||
Loop time of 6.90229 on 1 procs for 5000 steps with 8141 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 5.71184 (82.7529)
|
|
||||||
Neigh time (%) = 0.270525 (3.91935)
|
|
||||||
Comm time (%) = 0.00593114 (0.0859301)
|
|
||||||
Outpt time (%) = 0.063314 (0.91729)
|
|
||||||
Other time (%) = 0.850676 (12.3246)
|
|
||||||
|
|
||||||
Nlocal: 8141 ave 8141 max 8141 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 71389 ave 71389 max 71389 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 71389
|
|
||||||
Ave neighs/atom = 8.76907
|
|
||||||
Neighbor list builds = 100
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,130 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d LJ crack simulation
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
boundary s s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
# create geometry
|
|
||||||
|
|
||||||
lattice hex 0.93
|
|
||||||
Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
|
|
||||||
region box block 0 100 0 40 -0.25 0.25
|
|
||||||
create_box 5 box
|
|
||||||
Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 8141 atoms
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
mass 2 1.0
|
|
||||||
mass 3 1.0
|
|
||||||
mass 4 1.0
|
|
||||||
mass 5 1.0
|
|
||||||
|
|
||||||
# LJ potentials
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff * * 1.0 1.0 2.5
|
|
||||||
|
|
||||||
# define groups
|
|
||||||
|
|
||||||
region 1 block INF INF INF 1.25 INF INF
|
|
||||||
group lower region 1
|
|
||||||
302 atoms in group lower
|
|
||||||
region 2 block INF INF 38.75 INF INF INF
|
|
||||||
group upper region 2
|
|
||||||
302 atoms in group upper
|
|
||||||
group boundary union lower upper
|
|
||||||
604 atoms in group boundary
|
|
||||||
group mobile subtract all boundary
|
|
||||||
7537 atoms in group mobile
|
|
||||||
|
|
||||||
region leftupper block INF 20 20 INF INF INF
|
|
||||||
region leftlower block INF 20 INF 20 INF INF
|
|
||||||
group leftupper region leftupper
|
|
||||||
841 atoms in group leftupper
|
|
||||||
group leftlower region leftlower
|
|
||||||
841 atoms in group leftlower
|
|
||||||
|
|
||||||
set group leftupper type 2
|
|
||||||
841 settings made for type
|
|
||||||
set group leftlower type 3
|
|
||||||
841 settings made for type
|
|
||||||
set group lower type 4
|
|
||||||
302 settings made for type
|
|
||||||
set group upper type 5
|
|
||||||
302 settings made for type
|
|
||||||
|
|
||||||
# initial velocities
|
|
||||||
|
|
||||||
compute new mobile temp
|
|
||||||
velocity mobile create 0.01 887723 temp new
|
|
||||||
velocity upper set 0.0 0.3 0.0
|
|
||||||
velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes
|
|
||||||
|
|
||||||
# fixes
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 boundary setforce NULL 0.0 0.0
|
|
||||||
|
|
||||||
# run
|
|
||||||
|
|
||||||
timestep 0.003
|
|
||||||
thermo 200
|
|
||||||
thermo_modify temp new
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
neigh_modify exclude type 2 3
|
|
||||||
dump 1 all atom 500 dump.crack
|
|
||||||
run 5000
|
|
||||||
Memory usage per processor = 2.06601 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 0.065993465 -3.2595015 0 -3.1984123 -0.035954133 8602.1883
|
|
||||||
200 0.060035253 -3.2531886 0 -3.1976149 -0.22766671 8635.1231
|
|
||||||
400 0.06054278 -3.2510706 0 -3.1950271 -0.42828601 8674.411
|
|
||||||
600 0.060576995 -3.246816 0 -3.1907408 -0.60041241 8714.1874
|
|
||||||
800 0.060802753 -3.2413477 0 -3.1850635 -0.7452853 8753.0178
|
|
||||||
1000 0.061812114 -3.2349942 0 -3.1777756 -0.87164178 8793.5161
|
|
||||||
1200 0.06317147 -3.2277552 0 -3.1692783 -0.98048929 8819.7022
|
|
||||||
1400 0.065125405 -3.2198031 0 -3.1595175 -1.0694348 8855.382
|
|
||||||
1600 0.06725411 -3.2111272 0 -3.148871 -1.1445446 8889.2003
|
|
||||||
1800 0.069389572 -3.2019689 0 -3.137736 -1.1995438 8930.2905
|
|
||||||
2000 0.071276448 -3.1921621 0 -3.1261826 -1.2400335 8965.5706
|
|
||||||
2200 0.073243486 -3.1818809 0 -3.1140805 -1.2653286 8994.1745
|
|
||||||
2400 0.075063494 -3.1711703 0 -3.1016851 -1.2777211 9035.0036
|
|
||||||
2600 0.076789207 -3.1600658 0 -3.0889832 -1.275987 9070.0031
|
|
||||||
2800 0.07875979 -3.1487143 0 -3.0758075 -1.2642789 9102.7214
|
|
||||||
3000 0.080591853 -3.1372361 0 -3.0626334 -1.2393582 9139.2757
|
|
||||||
3200 0.08227693 -3.125423 0 -3.0492605 -1.2059907 9165.9163
|
|
||||||
3400 0.084289444 -3.1136554 0 -3.03563 -1.1676892 9201.2975
|
|
||||||
3600 0.086720297 -3.1021183 0 -3.0218427 -1.1268117 9229.7367
|
|
||||||
3800 0.089264018 -3.0909262 0 -3.0082959 -1.0903935 9261.8789
|
|
||||||
4000 0.091377688 -3.0795096 0 -2.9949227 -1.0584261 9294.1379
|
|
||||||
4200 0.092665135 -3.0678736 0 -2.9820949 -1.0394077 9328.0647
|
|
||||||
4400 0.09055434 -3.0560482 0 -2.9722234 -1.0327663 9358.6524
|
|
||||||
4600 0.088763719 -3.0446018 0 -2.9624346 -1.0280829 9388.1338
|
|
||||||
4800 0.089467982 -3.0337452 0 -2.950926 -1.0235966 9423.847
|
|
||||||
5000 0.089910902 -3.0237571 0 -2.9405279 -1.0178644 9448.4573
|
|
||||||
Loop time of 1.91453 on 4 procs for 5000 steps with 8141 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.43427 (74.9148)
|
|
||||||
Neigh time (%) = 0.0727076 (3.79767)
|
|
||||||
Comm time (%) = 0.107613 (5.62085)
|
|
||||||
Outpt time (%) = 0.051915 (2.71163)
|
|
||||||
Other time (%) = 0.248028 (12.955)
|
|
||||||
|
|
||||||
Nlocal: 2035.25 ave 2064 max 2015 min
|
|
||||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
|
||||||
Nghost: 198 ave 248 max 150 min
|
|
||||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
|
||||||
Neighs: 17850 ave 18250 max 17601 min
|
|
||||||
Histogram: 1 1 0 0 1 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 71400
|
|
||||||
Ave neighs/atom = 8.77042
|
|
||||||
Neighbor list builds = 106
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,86 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Point dipoles in a 2d box
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style hybrid sphere dipole
|
|
||||||
dimension 2
|
|
||||||
|
|
||||||
lattice sq2 0.7
|
|
||||||
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
|
||||||
region box block 0 10 0 10 -0.5 0.5
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 200 atoms
|
|
||||||
|
|
||||||
# need both mass settings due to hybrid atom style
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
set group all mass 1.0
|
|
||||||
200 settings made for mass
|
|
||||||
set group all dipole/random 98934 0.75
|
|
||||||
200 settings made for dipole/random
|
|
||||||
|
|
||||||
velocity all create 0.0 87287 mom no
|
|
||||||
|
|
||||||
pair_style dipole/cut 2.5
|
|
||||||
pair_coeff * * 1.0 1.0
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0
|
|
||||||
|
|
||||||
fix 1 all nve/sphere update dipole
|
|
||||||
fix 2 all enforce2d
|
|
||||||
|
|
||||||
timestep 0.005
|
|
||||||
|
|
||||||
compute erot all erotate/sphere
|
|
||||||
thermo_style custom step temp epair c_erot etotal press
|
|
||||||
thermo 500
|
|
||||||
|
|
||||||
dump 1 all custom 200 dump.dipole id type x y z mux muy muz
|
|
||||||
|
|
||||||
run 10000
|
|
||||||
Memory usage per processor = 3.28198 Mbytes
|
|
||||||
Step Temp E_pair erot TotEng Press
|
|
||||||
0 0 -2.1909822 0 -2.1909822 -2.5750971
|
|
||||||
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
|
|
||||||
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
|
|
||||||
1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067141
|
|
||||||
2000 0.39019973 -2.7914873 0.22407026 -2.4032386 -0.40914143
|
|
||||||
2500 0.40242274 -2.8142159 0.24281467 -2.4138053 -0.3391299
|
|
||||||
3000 0.42771065 -2.8535488 0.25848739 -2.4279767 -0.2500108
|
|
||||||
3500 0.44706195 -2.7890555 0.18446345 -2.3442289 -0.1005632
|
|
||||||
4000 0.4041733 -2.7741037 0.22161024 -2.3719512 -0.13373446
|
|
||||||
4500 0.47549052 -2.8368758 0.21740299 -2.3637627 -0.14246916
|
|
||||||
5000 0.42071015 -2.7518085 0.20821432 -2.3332019 -0.047522754
|
|
||||||
5500 0.43520504 -2.8042986 0.24366805 -2.3712696 -0.22180582
|
|
||||||
6000 0.42802195 -2.7822398 0.24060881 -2.3563579 -0.35350862
|
|
||||||
6500 0.4479767 -2.8175363 0.25806495 -2.3717994 0.07885849
|
|
||||||
7000 0.39538519 -2.7246562 0.23766993 -2.331248 -0.098542228
|
|
||||||
7500 0.40716663 -2.7115371 0.21917238 -2.3064063 -0.14844207
|
|
||||||
8000 0.42814546 -2.7318282 0.23188976 -2.3058235 -0.37209482
|
|
||||||
8500 0.46175735 -2.7607768 0.23020837 -2.3013282 -0.33381513
|
|
||||||
9000 0.48360992 -2.758533 0.21927619 -2.2773411 -0.016767257
|
|
||||||
9500 0.47646809 -2.7812073 0.24046809 -2.3071216 -0.12582235
|
|
||||||
10000 0.48207466 -2.7437285 0.20973254 -2.2640642 0.51612253
|
|
||||||
Loop time of 1.0464 on 1 procs for 10000 steps with 200 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.83996 (80.2713)
|
|
||||||
Neigh time (%) = 0.0338588 (3.23573)
|
|
||||||
Comm time (%) = 0.0464656 (4.44051)
|
|
||||||
Outpt time (%) = 0.0178115 (1.70217)
|
|
||||||
Other time (%) = 0.108306 (10.3503)
|
|
||||||
|
|
||||||
Nlocal: 200 ave 200 max 200 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 158 ave 158 max 158 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 1673 ave 1673 max 1673 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1673
|
|
||||||
Ave neighs/atom = 8.365
|
|
||||||
Neighbor list builds = 679
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,86 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Point dipoles in a 2d box
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style hybrid sphere dipole
|
|
||||||
dimension 2
|
|
||||||
|
|
||||||
lattice sq2 0.7
|
|
||||||
Lattice spacing in x,y,z = 1.69031 1.69031 1.69031
|
|
||||||
region box block 0 10 0 10 -0.5 0.5
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 200 atoms
|
|
||||||
|
|
||||||
# need both mass settings due to hybrid atom style
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
set group all mass 1.0
|
|
||||||
200 settings made for mass
|
|
||||||
set group all dipole/random 98934 0.75
|
|
||||||
200 settings made for dipole/random
|
|
||||||
|
|
||||||
velocity all create 0.0 87287 mom no
|
|
||||||
|
|
||||||
pair_style dipole/cut 2.5
|
|
||||||
pair_coeff * * 1.0 1.0
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0
|
|
||||||
|
|
||||||
fix 1 all nve/sphere update dipole
|
|
||||||
fix 2 all enforce2d
|
|
||||||
|
|
||||||
timestep 0.005
|
|
||||||
|
|
||||||
compute erot all erotate/sphere
|
|
||||||
thermo_style custom step temp epair c_erot etotal press
|
|
||||||
thermo 500
|
|
||||||
|
|
||||||
dump 1 all custom 200 dump.dipole id type x y z mux muy muz
|
|
||||||
|
|
||||||
run 10000
|
|
||||||
Memory usage per processor = 3.28129 Mbytes
|
|
||||||
Step Temp E_pair erot TotEng Press
|
|
||||||
0 0 -2.1909822 0 -2.1909822 -2.5750971
|
|
||||||
500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899
|
|
||||||
1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606
|
|
||||||
1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067141
|
|
||||||
2000 0.39019968 -2.7914873 0.22407029 -2.4032386 -0.4091395
|
|
||||||
2500 0.40237391 -2.8138968 0.24276582 -2.4135348 -0.33901619
|
|
||||||
3000 0.42595202 -2.8621684 0.26812111 -2.4383462 -0.19493812
|
|
||||||
3500 0.41153448 -2.8070419 0.23860803 -2.397565 -0.032395966
|
|
||||||
4000 0.40867238 -2.7790568 0.22331133 -2.3724278 0.014462986
|
|
||||||
4500 0.39803378 -2.7718651 0.23536245 -2.3758215 -0.25429533
|
|
||||||
5000 0.42736901 -2.8476039 0.2824171 -2.4223718 0.12187395
|
|
||||||
5500 0.41115816 -2.7810177 0.24508517 -2.3719153 -0.1925336
|
|
||||||
6000 0.43184788 -2.8015292 0.24726776 -2.3718406 -0.014489672
|
|
||||||
6500 0.45955478 -2.8340069 0.26105652 -2.3767499 -0.16015969
|
|
||||||
7000 0.43826613 -2.7488226 0.20031236 -2.3127478 0.071480756
|
|
||||||
7500 0.45738321 -2.7892162 0.23337255 -2.3341199 -0.17245012
|
|
||||||
8000 0.46107991 -2.7322063 0.18569571 -2.2734318 -0.21563894
|
|
||||||
8500 0.40367385 -2.7623279 0.27023252 -2.3606724 -0.038576129
|
|
||||||
9000 0.43104207 -2.7672424 0.25452132 -2.3383555 0.044351007
|
|
||||||
9500 0.38924411 -2.7231541 0.24926613 -2.3358562 -0.21910634
|
|
||||||
10000 0.44421944 -2.7677489 0.23376321 -2.3257506 0.034770807
|
|
||||||
Loop time of 0.446674 on 4 procs for 10000 steps with 200 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.213113 (47.7111)
|
|
||||||
Neigh time (%) = 0.00897831 (2.01004)
|
|
||||||
Comm time (%) = 0.149779 (33.532)
|
|
||||||
Outpt time (%) = 0.0130295 (2.91701)
|
|
||||||
Other time (%) = 0.0617741 (13.8298)
|
|
||||||
|
|
||||||
Nlocal: 50 ave 55 max 41 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
|
||||||
Nghost: 87.75 ave 92 max 78 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 1 0 2
|
|
||||||
Neighs: 415 ave 481 max 301 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
|
||||||
|
|
||||||
Total # of neighbors = 1660
|
|
||||||
Ave neighs/atom = 8.3
|
|
||||||
Neighbor list builds = 671
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,97 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
units real
|
|
||||||
atom_style full
|
|
||||||
boundary p p p
|
|
||||||
dielectric 1
|
|
||||||
special_bonds lj/coul 0.0 0.0 1.0
|
|
||||||
|
|
||||||
pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5
|
|
||||||
bond_style harmonic
|
|
||||||
angle_style harmonic
|
|
||||||
dihedral_style harmonic
|
|
||||||
improper_style none
|
|
||||||
kspace_style pppm 0.001
|
|
||||||
|
|
||||||
read_data data.dreiding
|
|
||||||
4 = max bonds/atom
|
|
||||||
6 = max angles/atom
|
|
||||||
3 = max dihedrals/atom
|
|
||||||
0 = max impropers/atom
|
|
||||||
orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
384 atoms
|
|
||||||
320 bonds
|
|
||||||
448 angles
|
|
||||||
192 dihedrals
|
|
||||||
0 impropers
|
|
||||||
4 = max # of 1-2 neighbors
|
|
||||||
3 = max # of 1-3 neighbors
|
|
||||||
5 = max # of special neighbors
|
|
||||||
|
|
||||||
pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478
|
|
||||||
pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478
|
|
||||||
pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677
|
|
||||||
pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103
|
|
||||||
pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478
|
|
||||||
pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677
|
|
||||||
pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103
|
|
||||||
pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877
|
|
||||||
pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302
|
|
||||||
pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727
|
|
||||||
pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4
|
|
||||||
pair_modify mix arithmetic
|
|
||||||
neighbor 2.0 multi
|
|
||||||
neigh_modify every 2 delay 4 check yes
|
|
||||||
variable input index in.ch3oh.box.dreiding
|
|
||||||
variable sname index ch3oh.box.dreiding
|
|
||||||
|
|
||||||
compute hb all pair hbond/dreiding/lj
|
|
||||||
variable C_hbond equal c_hb[1] #number hbonds
|
|
||||||
variable E_hbond equal c_hb[2] #hbond energy
|
|
||||||
thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol
|
|
||||||
thermo_modify line multi format float %14.6f
|
|
||||||
|
|
||||||
run 0
|
|
||||||
WARNING: No fixes defined, atoms won't move (verlet.cpp:52)
|
|
||||||
PPPM initialization ...
|
|
||||||
WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:216)
|
|
||||||
G vector = 0.142075
|
|
||||||
grid = 3 3 3
|
|
||||||
stencil order = 5
|
|
||||||
RMS precision = 0.000329493
|
|
||||||
using double precision FFTs
|
|
||||||
brick FFT buffer size/proc = 512 27 576
|
|
||||||
Memory usage per processor = 7.9487 Mbytes
|
|
||||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
|
||||||
TotEng = 113.723443 KinEng = 0.000000 Temp = 0.000000
|
|
||||||
PotEng = 113.723443 E_bond = 0.535673 E_angle = 1.281880
|
|
||||||
E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324
|
|
||||||
E_coul = 597.224193 E_long = -361.169476 E_hbond = -69.322152
|
|
||||||
C_hbond = 235.000000 Press = -847.552598 Volume = 7447.236335
|
|
||||||
Loop time of 2.14577e-06 on 1 procs for 0 steps with 384 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0 (0)
|
|
||||||
Bond time (%) = 0 (0)
|
|
||||||
Kspce time (%) = 0 (0)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0 (0)
|
|
||||||
Outpt time (%) = 0 (0)
|
|
||||||
Other time (%) = 2.14577e-06 (100)
|
|
||||||
|
|
||||||
FFT time (% of Kspce) = 0 (0)
|
|
||||||
FFT Gflps 3d (1d only) = 0 0
|
|
||||||
|
|
||||||
Nlocal: 384 ave 384 max 384 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 4637 ave 4637 max 4637 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 101854 ave 101854 max 101854 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 203708 ave 203708 max 203708 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 203708
|
|
||||||
Ave neighs/atom = 530.49
|
|
||||||
Ave special neighs/atom = 4
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,121 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
units real
|
|
||||||
atom_style full
|
|
||||||
boundary p p p
|
|
||||||
dielectric 1
|
|
||||||
special_bonds lj/coul 0.0 0.0 1.0
|
|
||||||
|
|
||||||
pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5
|
|
||||||
bond_style harmonic
|
|
||||||
angle_style harmonic
|
|
||||||
dihedral_style harmonic
|
|
||||||
improper_style none
|
|
||||||
kspace_style pppm 0.001
|
|
||||||
|
|
||||||
read_data data.dreiding
|
|
||||||
4 = max bonds/atom
|
|
||||||
6 = max angles/atom
|
|
||||||
3 = max dihedrals/atom
|
|
||||||
0 = max impropers/atom
|
|
||||||
orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697)
|
|
||||||
2 by 1 by 2 MPI processor grid
|
|
||||||
384 atoms
|
|
||||||
320 bonds
|
|
||||||
448 angles
|
|
||||||
192 dihedrals
|
|
||||||
0 impropers
|
|
||||||
4 = max # of 1-2 neighbors
|
|
||||||
3 = max # of 1-3 neighbors
|
|
||||||
5 = max # of special neighbors
|
|
||||||
|
|
||||||
pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478
|
|
||||||
pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478
|
|
||||||
pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677
|
|
||||||
pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103
|
|
||||||
pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478
|
|
||||||
pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677
|
|
||||||
pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103
|
|
||||||
pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877
|
|
||||||
pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302
|
|
||||||
pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727
|
|
||||||
pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4
|
|
||||||
pair_modify mix arithmetic
|
|
||||||
neighbor 2.0 multi
|
|
||||||
neigh_modify every 2 delay 4 check yes
|
|
||||||
variable input index in.ch3oh.box.dreiding
|
|
||||||
variable sname index ch3oh.box.dreiding
|
|
||||||
|
|
||||||
compute hb all pair hbond/dreiding/lj
|
|
||||||
variable C_hbond equal c_hb[1] #number hbonds
|
|
||||||
variable E_hbond equal c_hb[2] #hbond energy
|
|
||||||
thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol
|
|
||||||
thermo_modify line multi format float %14.6f
|
|
||||||
|
|
||||||
run 0
|
|
||||||
WARNING: No fixes defined, atoms won't move (verlet.cpp:52)
|
|
||||||
PPPM initialization ...
|
|
||||||
WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:216)
|
|
||||||
G vector = 0.142075
|
|
||||||
grid = 3 3 3
|
|
||||||
stencil order = 5
|
|
||||||
RMS precision = 0.000329493
|
|
||||||
using double precision FFTs
|
|
||||||
WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:228)
|
|
||||||
G vector = 0.143211
|
|
||||||
grid = 3 3 3
|
|
||||||
stencil order = 4
|
|
||||||
RMS precision = 0.000315601
|
|
||||||
using double precision FFTs
|
|
||||||
WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:228)
|
|
||||||
G vector = 0.140124
|
|
||||||
grid = 3 3 3
|
|
||||||
stencil order = 3
|
|
||||||
RMS precision = 0.000354326
|
|
||||||
using double precision FFTs
|
|
||||||
WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:228)
|
|
||||||
G vector = 0.127333
|
|
||||||
grid = 3 3 3
|
|
||||||
stencil order = 2
|
|
||||||
RMS precision = 0.00055716
|
|
||||||
using double precision FFTs
|
|
||||||
WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:228)
|
|
||||||
G vector = 0.113516
|
|
||||||
grid = 9 9 9
|
|
||||||
stencil order = 1
|
|
||||||
RMS precision = 0.000864991
|
|
||||||
using double precision FFTs
|
|
||||||
brick FFT buffer size/proc = 360 243 360
|
|
||||||
Memory usage per processor = 6.52575 Mbytes
|
|
||||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
|
||||||
TotEng = 118.484313 KinEng = 0.000000 Temp = 0.000000
|
|
||||||
PotEng = 118.484313 E_bond = 0.535673 E_angle = 1.281880
|
|
||||||
E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324
|
|
||||||
E_coul = 529.430008 E_long = -288.614421 E_hbond = -69.322152
|
|
||||||
C_hbond = 235.000000 Press = -803.848888 Volume = 7447.236335
|
|
||||||
Loop time of 1.09673e-05 on 4 procs for 0 steps with 384 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0 (0)
|
|
||||||
Bond time (%) = 0 (0)
|
|
||||||
Kspce time (%) = 0 (0)
|
|
||||||
Neigh time (%) = 0 (0)
|
|
||||||
Comm time (%) = 0 (0)
|
|
||||||
Outpt time (%) = 0 (0)
|
|
||||||
Other time (%) = 1.09673e-05 (100)
|
|
||||||
|
|
||||||
FFT time (% of Kspce) = 0 (0)
|
|
||||||
FFT Gflps 3d (1d only) = 0 0
|
|
||||||
|
|
||||||
Nlocal: 96 ave 104 max 87 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
||||||
Nghost: 3063.25 ave 3108 max 3024 min
|
|
||||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
|
||||||
Neighs: 25463.5 ave 28799 max 22471 min
|
|
||||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
|
||||||
FullNghs: 50927 ave 55516 max 46073 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
||||||
|
|
||||||
Total # of neighbors = 203708
|
|
||||||
Ave neighs/atom = 530.49
|
|
||||||
Ave special neighs/atom = 4
|
|
||||||
Neighbor list builds = 0
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,54 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# NaCl test problem for embedded atom method (EIM) potential
|
|
||||||
|
|
||||||
units metal
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
lattice diamond 5.0
|
|
||||||
Lattice spacing in x,y,z = 5 5 5
|
|
||||||
read_data data.eim
|
|
||||||
orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
2000 atoms
|
|
||||||
2000 velocities
|
|
||||||
|
|
||||||
pair_style eim
|
|
||||||
pair_coeff * * Na Cl ffield.eim Na Cl
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0
|
|
||||||
|
|
||||||
timestep 0.001
|
|
||||||
thermo_style custom step pe pxx pyy pzz temp
|
|
||||||
thermo 50
|
|
||||||
|
|
||||||
velocity all create 1400.0 43454 dist gaussian mom yes
|
|
||||||
fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 2.19122 Mbytes
|
|
||||||
Step PotEng Pxx Pyy Pzz Temp
|
|
||||||
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
|
|
||||||
50 -5774.4337 865.73356 874.29837 679.99459 888.89401
|
|
||||||
100 -5752.6028 652.10345 601.94922 670.57848 780.52664
|
|
||||||
Loop time of 1.19197 on 1 procs for 100 steps with 2000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.05228 (88.2801)
|
|
||||||
Neigh time (%) = 0.119006 (9.98397)
|
|
||||||
Comm time (%) = 0.00567245 (0.475887)
|
|
||||||
Outpt time (%) = 6.00815e-05 (0.0050405)
|
|
||||||
Other time (%) = 0.0149598 (1.25504)
|
|
||||||
|
|
||||||
Nlocal: 2000 ave 2000 max 2000 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 4144 ave 4144 max 4144 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 99875 ave 99875 max 99875 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 99875
|
|
||||||
Ave neighs/atom = 49.9375
|
|
||||||
Neighbor list builds = 30
|
|
||||||
Dangerous builds = 10
|
|
||||||
@ -1,54 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# NaCl test problem for embedded atom method (EIM) potential
|
|
||||||
|
|
||||||
units metal
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
lattice diamond 5.0
|
|
||||||
Lattice spacing in x,y,z = 5 5 5
|
|
||||||
read_data data.eim
|
|
||||||
orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
2000 atoms
|
|
||||||
2000 velocities
|
|
||||||
|
|
||||||
pair_style eim
|
|
||||||
pair_coeff * * Na Cl ffield.eim Na Cl
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0
|
|
||||||
|
|
||||||
timestep 0.001
|
|
||||||
thermo_style custom step pe pxx pyy pzz temp
|
|
||||||
thermo 50
|
|
||||||
|
|
||||||
velocity all create 1400.0 43454 dist gaussian mom yes
|
|
||||||
fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 1.87326 Mbytes
|
|
||||||
Step PotEng Pxx Pyy Pzz Temp
|
|
||||||
0 -5660.4738 -118151.29 -117613.39 -118064.41 1400
|
|
||||||
50 -5774.4337 865.73356 874.29837 679.99459 888.89401
|
|
||||||
100 -5752.6028 652.10345 601.94922 670.57848 780.52664
|
|
||||||
Loop time of 0.324442 on 4 procs for 100 steps with 2000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.275492 (84.9125)
|
|
||||||
Neigh time (%) = 0.0300437 (9.26011)
|
|
||||||
Comm time (%) = 0.0126455 (3.89763)
|
|
||||||
Outpt time (%) = 5.33462e-05 (0.0164424)
|
|
||||||
Other time (%) = 0.00620759 (1.91331)
|
|
||||||
|
|
||||||
Nlocal: 500 ave 500 max 500 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 2149.75 ave 2152 max 2148 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
|
||||||
Neighs: 24968.8 ave 25028 max 24876 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 99875
|
|
||||||
Ave neighs/atom = 49.9375
|
|
||||||
Neighbor list builds = 30
|
|
||||||
Dangerous builds = 10
|
|
||||||
@ -1,161 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# GayBerne ellipsoids in LJ background fluid
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style ellipsoid
|
|
||||||
dimension 2
|
|
||||||
|
|
||||||
lattice sq 0.02
|
|
||||||
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
|
||||||
region box block 0 20 0 20 -0.5 0.5
|
|
||||||
create_box 2 box
|
|
||||||
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 400 atoms
|
|
||||||
|
|
||||||
set group all type/fraction 2 0.1 95392
|
|
||||||
45 settings made for type/fraction
|
|
||||||
set type 1 mass 1.0
|
|
||||||
355 settings made for mass
|
|
||||||
set type 2 mass 1.5
|
|
||||||
45 settings made for mass
|
|
||||||
set type 1 shape 1 1 1
|
|
||||||
355 settings made for shape
|
|
||||||
set type 2 shape 3 1 1
|
|
||||||
45 settings made for shape
|
|
||||||
set group all quat/random 18238
|
|
||||||
400 settings made for quat/random
|
|
||||||
|
|
||||||
compute rot all temp/asphere
|
|
||||||
group spheroid type 1
|
|
||||||
355 atoms in group spheroid
|
|
||||||
variable dof equal count(spheroid)+2
|
|
||||||
compute_modify rot extra ${dof}
|
|
||||||
compute_modify rot extra 357
|
|
||||||
|
|
||||||
velocity all create 2.4 87287 loop geom
|
|
||||||
|
|
||||||
pair_style gayberne 1.0 3.0 1.0 4.0
|
|
||||||
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
|
||||||
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
|
||||||
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
|
||||||
|
|
||||||
#pair_style resquared 4.0
|
|
||||||
#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
|
|
||||||
#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
|
|
||||||
#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
|
|
||||||
|
|
||||||
neighbor 0.8 bin
|
|
||||||
|
|
||||||
thermo_style custom step c_rot epair etotal press vol
|
|
||||||
thermo 100
|
|
||||||
|
|
||||||
timestep 0.002
|
|
||||||
|
|
||||||
compute q all property/atom quatw quati quatj quatk
|
|
||||||
|
|
||||||
dump 1 all custom 100 dump.ellipse.gayberne id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
|
|
||||||
|
|
||||||
#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
|
|
||||||
|
|
||||||
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1
|
|
||||||
fix 2 all enforce2d
|
|
||||||
|
|
||||||
compute_modify 1_temp extra ${dof}
|
|
||||||
compute_modify 1_temp extra 357
|
|
||||||
|
|
||||||
# equilibrate to shrink box around dilute system
|
|
||||||
|
|
||||||
run 2000
|
|
||||||
Memory usage per processor = 3.71598 Mbytes
|
|
||||||
Step rot E_pair TotEng Press Volume
|
|
||||||
0 2.2718861 0 2.394 0.04788 20000
|
|
||||||
100 1.7443002 0 1.8380563 0.03576216 20558.672
|
|
||||||
200 2.2770454 0 2.3994366 0.046545139 20620.298
|
|
||||||
300 1.8573283 0 1.9571597 0.04240689 18460.771
|
|
||||||
400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461
|
|
||||||
500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405
|
|
||||||
600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592
|
|
||||||
700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095
|
|
||||||
800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278
|
|
||||||
900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169
|
|
||||||
1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289
|
|
||||||
1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014
|
|
||||||
1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878
|
|
||||||
1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053
|
|
||||||
1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606
|
|
||||||
1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339
|
|
||||||
1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355
|
|
||||||
1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646
|
|
||||||
1800 2.1014782 -3.1254259 -1.0248797 0.95254771 1162.1817
|
|
||||||
1900 1.8977855 -3.1905908 -1.2727444 0.73157369 1191.4876
|
|
||||||
2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615
|
|
||||||
Loop time of 0.744775 on 1 procs for 2000 steps with 400 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.5056 (67.8863)
|
|
||||||
Neigh time (%) = 0.0121155 (1.62673)
|
|
||||||
Comm time (%) = 0.0133355 (1.79054)
|
|
||||||
Outpt time (%) = 0.0179069 (2.40434)
|
|
||||||
Other time (%) = 0.195817 (26.2921)
|
|
||||||
|
|
||||||
Nlocal: 400 ave 400 max 400 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 232 ave 232 max 232 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 2868 ave 2868 max 2868 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 2868
|
|
||||||
Ave neighs/atom = 7.17
|
|
||||||
Neighbor list builds = 138
|
|
||||||
Dangerous builds = 80
|
|
||||||
|
|
||||||
# run dynamics on dense system
|
|
||||||
|
|
||||||
unfix 1
|
|
||||||
fix 1 all nve/asphere
|
|
||||||
|
|
||||||
run 2000
|
|
||||||
Memory usage per processor = 3.72613 Mbytes
|
|
||||||
Step rot E_pair TotEng Press Volume
|
|
||||||
2000 2.0794708 -3.253147 -1.2230906 0.4949131 1187.4615
|
|
||||||
2100 2.0350673 -3.2084761 -1.1823685 0.33981976 1187.4615
|
|
||||||
2200 1.9674878 -3.1385619 -1.1467435 1.1720135 1187.4615
|
|
||||||
2300 2.0160349 -3.191283 -1.1652127 0.98222385 1187.4615
|
|
||||||
2400 2.1323063 -3.3152815 -1.1669962 0.76099867 1187.4615
|
|
||||||
2500 2.0866912 -3.269205 -1.176606 0.67971578 1187.4615
|
|
||||||
2600 2.0982825 -3.2774432 -1.1869918 0.90454676 1187.4615
|
|
||||||
2700 2.0482779 -3.2229456 -1.1928884 0.69425859 1187.4615
|
|
||||||
2800 1.9676351 -3.1400429 -1.1685864 0.7577946 1187.4615
|
|
||||||
2900 2.0421413 -3.2182319 -1.1866955 0.79375204 1187.4615
|
|
||||||
3000 2.1074018 -3.2869882 -1.2013002 0.18882145 1187.4615
|
|
||||||
3100 2.0467315 -3.2228162 -1.1821143 0.70508986 1187.4615
|
|
||||||
3200 2.1165018 -3.2983333 -1.1590455 0.5195734 1187.4615
|
|
||||||
3300 2.1523232 -3.3384994 -1.1803176 0.45229381 1187.4615
|
|
||||||
3400 2.0966131 -3.2797219 -1.1608863 0.75030508 1187.4615
|
|
||||||
3500 2.0623035 -3.2433952 -1.1409405 0.78443505 1187.4615
|
|
||||||
3600 2.0110509 -3.1874756 -1.1629634 0.54103399 1187.4615
|
|
||||||
3700 2.0105927 -3.1835726 -1.1894401 0.27445727 1187.4615
|
|
||||||
3800 1.9528229 -3.1230718 -1.1908005 0.53926039 1187.4615
|
|
||||||
3900 2.0657038 -3.2420623 -1.1608259 0.56113492 1187.4615
|
|
||||||
4000 2.0354627 -3.2069944 -1.2073941 0.5668484 1187.4615
|
|
||||||
Loop time of 0.780395 on 1 procs for 2000 steps with 400 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.622527 (79.7707)
|
|
||||||
Neigh time (%) = 0.00560331 (0.71801)
|
|
||||||
Comm time (%) = 0.0139475 (1.78723)
|
|
||||||
Outpt time (%) = 0.0179484 (2.29991)
|
|
||||||
Other time (%) = 0.120369 (15.4241)
|
|
||||||
|
|
||||||
Nlocal: 400 ave 400 max 400 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 222 ave 222 max 222 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 2914 ave 2914 max 2914 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 2914
|
|
||||||
Ave neighs/atom = 7.285
|
|
||||||
Neighbor list builds = 47
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,161 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# GayBerne ellipsoids in LJ background fluid
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style ellipsoid
|
|
||||||
dimension 2
|
|
||||||
|
|
||||||
lattice sq 0.02
|
|
||||||
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
|
||||||
region box block 0 20 0 20 -0.5 0.5
|
|
||||||
create_box 2 box
|
|
||||||
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 400 atoms
|
|
||||||
|
|
||||||
set group all type/fraction 2 0.1 95392
|
|
||||||
45 settings made for type/fraction
|
|
||||||
set type 1 mass 1.0
|
|
||||||
355 settings made for mass
|
|
||||||
set type 2 mass 1.5
|
|
||||||
45 settings made for mass
|
|
||||||
set type 1 shape 1 1 1
|
|
||||||
355 settings made for shape
|
|
||||||
set type 2 shape 3 1 1
|
|
||||||
45 settings made for shape
|
|
||||||
set group all quat/random 18238
|
|
||||||
400 settings made for quat/random
|
|
||||||
|
|
||||||
compute rot all temp/asphere
|
|
||||||
group spheroid type 1
|
|
||||||
355 atoms in group spheroid
|
|
||||||
variable dof equal count(spheroid)+2
|
|
||||||
compute_modify rot extra ${dof}
|
|
||||||
compute_modify rot extra 357
|
|
||||||
|
|
||||||
velocity all create 2.4 87287 loop geom
|
|
||||||
|
|
||||||
pair_style gayberne 1.0 3.0 1.0 4.0
|
|
||||||
pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
|
||||||
pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
|
||||||
pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
|
||||||
|
|
||||||
#pair_style resquared 4.0
|
|
||||||
#pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
|
|
||||||
#pair_coeff 1 2 3.0 1 1 1 1 0 0 0
|
|
||||||
#pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
|
|
||||||
|
|
||||||
neighbor 0.8 bin
|
|
||||||
|
|
||||||
thermo_style custom step c_rot epair etotal press vol
|
|
||||||
thermo 100
|
|
||||||
|
|
||||||
timestep 0.002
|
|
||||||
|
|
||||||
compute q all property/atom quatw quati quatj quatk
|
|
||||||
|
|
||||||
dump 1 all custom 100 dump.ellipse.gayberne id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
|
|
||||||
|
|
||||||
#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
|
|
||||||
|
|
||||||
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1
|
|
||||||
fix 2 all enforce2d
|
|
||||||
|
|
||||||
compute_modify 1_temp extra ${dof}
|
|
||||||
compute_modify 1_temp extra 357
|
|
||||||
|
|
||||||
# equilibrate to shrink box around dilute system
|
|
||||||
|
|
||||||
run 2000
|
|
||||||
Memory usage per processor = 3.70503 Mbytes
|
|
||||||
Step rot E_pair TotEng Press Volume
|
|
||||||
0 2.2718861 0 2.394 0.04788 20000
|
|
||||||
100 1.7443002 0 1.8380563 0.03576216 20558.672
|
|
||||||
200 2.2770454 0 2.3994366 0.046545139 20620.298
|
|
||||||
300 1.8573283 0 1.9571597 0.04240689 18460.771
|
|
||||||
400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461
|
|
||||||
500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405
|
|
||||||
600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592
|
|
||||||
700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095
|
|
||||||
800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278
|
|
||||||
900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169
|
|
||||||
1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289
|
|
||||||
1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014
|
|
||||||
1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878
|
|
||||||
1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053
|
|
||||||
1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606
|
|
||||||
1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339
|
|
||||||
1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355
|
|
||||||
1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646
|
|
||||||
1800 2.1014782 -3.1254259 -1.0248797 0.95254771 1162.1817
|
|
||||||
1900 1.8977855 -3.1905908 -1.2727444 0.73157369 1191.4876
|
|
||||||
2000 2.0794708 -3.253147 -1.2230906 0.49491311 1187.4615
|
|
||||||
Loop time of 0.276916 on 4 procs for 2000 steps with 400 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.13188 (47.6245)
|
|
||||||
Neigh time (%) = 0.00327903 (1.18413)
|
|
||||||
Comm time (%) = 0.0477025 (17.2263)
|
|
||||||
Outpt time (%) = 0.0184636 (6.66759)
|
|
||||||
Other time (%) = 0.0755909 (27.2974)
|
|
||||||
|
|
||||||
Nlocal: 100 ave 113 max 79 min
|
|
||||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
|
||||||
Nghost: 139.75 ave 151 max 132 min
|
|
||||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
|
||||||
Neighs: 717 ave 880 max 487 min
|
|
||||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 2868
|
|
||||||
Ave neighs/atom = 7.17
|
|
||||||
Neighbor list builds = 138
|
|
||||||
Dangerous builds = 80
|
|
||||||
|
|
||||||
# run dynamics on dense system
|
|
||||||
|
|
||||||
unfix 1
|
|
||||||
fix 1 all nve/asphere
|
|
||||||
|
|
||||||
run 2000
|
|
||||||
Memory usage per processor = 3.70587 Mbytes
|
|
||||||
Step rot E_pair TotEng Press Volume
|
|
||||||
2000 2.0794708 -3.253147 -1.2230906 0.49491311 1187.4615
|
|
||||||
2100 2.0350673 -3.2084761 -1.1823685 0.33981977 1187.4615
|
|
||||||
2200 1.9674878 -3.1385619 -1.1467435 1.1720134 1187.4615
|
|
||||||
2300 2.0160348 -3.1912829 -1.1652127 0.98222397 1187.4615
|
|
||||||
2400 2.1323061 -3.3152813 -1.1669962 0.76099924 1187.4615
|
|
||||||
2500 2.0866909 -3.2692047 -1.1766059 0.67971739 1187.4615
|
|
||||||
2600 2.0982828 -3.2774435 -1.1869916 0.90454525 1187.4615
|
|
||||||
2700 2.0482779 -3.2229456 -1.1928882 0.69426441 1187.4615
|
|
||||||
2800 1.9676376 -3.1400474 -1.1685904 0.7577817 1187.4615
|
|
||||||
2900 2.0421364 -3.2182286 -1.1866999 0.79377489 1187.4615
|
|
||||||
3000 2.1074314 -3.2870216 -1.2013314 0.18876892 1187.4615
|
|
||||||
3100 2.0467964 -3.2228886 -1.1821044 0.70505639 1187.4615
|
|
||||||
3200 2.1167631 -3.298607 -1.1590547 0.51900634 1187.4615
|
|
||||||
3300 2.1528874 -3.339087 -1.1804887 0.45092936 1187.4615
|
|
||||||
3400 2.0979325 -3.2807362 -1.1607408 0.75035729 1187.4615
|
|
||||||
3500 2.0604373 -3.2416646 -1.1425421 0.7913285 1187.4615
|
|
||||||
3600 2.013392 -3.1897322 -1.1643385 0.56365647 1187.4615
|
|
||||||
3700 1.9922643 -3.1651575 -1.1883771 0.3074551 1187.4615
|
|
||||||
3800 1.9456148 -3.1160905 -1.1794166 0.73639236 1187.4615
|
|
||||||
3900 2.0237054 -3.1999536 -1.1869795 0.77500395 1187.4615
|
|
||||||
4000 2.0613642 -3.2364067 -1.2375068 0.53583637 1187.4615
|
|
||||||
Loop time of 0.294889 on 4 procs for 2000 steps with 400 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.158921 (53.8917)
|
|
||||||
Neigh time (%) = 0.00147468 (0.500079)
|
|
||||||
Comm time (%) = 0.0758675 (25.7275)
|
|
||||||
Outpt time (%) = 0.0184799 (6.26672)
|
|
||||||
Other time (%) = 0.0401463 (13.614)
|
|
||||||
|
|
||||||
Nlocal: 100 ave 120 max 68 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
|
||||||
Nghost: 136 ave 151 max 126 min
|
|
||||||
Histogram: 2 0 0 0 0 0 1 0 0 1
|
|
||||||
Neighs: 732.5 ave 972 max 402 min
|
|
||||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 2930
|
|
||||||
Ave neighs/atom = 7.325
|
|
||||||
Neighbor list builds = 47
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,161 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# RESquared ellipsoids in LJ background fluid
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style ellipsoid
|
|
||||||
dimension 2
|
|
||||||
|
|
||||||
lattice sq 0.02
|
|
||||||
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
|
||||||
region box block 0 20 0 20 -0.5 0.5
|
|
||||||
create_box 2 box
|
|
||||||
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 400 atoms
|
|
||||||
|
|
||||||
set group all type/fraction 2 0.1 95392
|
|
||||||
45 settings made for type/fraction
|
|
||||||
set type 1 mass 1.0
|
|
||||||
355 settings made for mass
|
|
||||||
set type 2 mass 1.5
|
|
||||||
45 settings made for mass
|
|
||||||
set type 1 shape 1 1 1
|
|
||||||
355 settings made for shape
|
|
||||||
set type 2 shape 3 1 1
|
|
||||||
45 settings made for shape
|
|
||||||
set group all quat/random 18238
|
|
||||||
400 settings made for quat/random
|
|
||||||
|
|
||||||
compute rot all temp/asphere
|
|
||||||
group spheroid type 1
|
|
||||||
355 atoms in group spheroid
|
|
||||||
variable dof equal count(spheroid)+2
|
|
||||||
compute_modify rot extra ${dof}
|
|
||||||
compute_modify rot extra 357
|
|
||||||
|
|
||||||
velocity all create 2.4 87287 loop geom
|
|
||||||
|
|
||||||
#pair_style gayberne 1.0 3.0 1.0 4.0
|
|
||||||
#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
|
||||||
#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
|
||||||
#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
|
||||||
|
|
||||||
pair_style resquared 4.0
|
|
||||||
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
|
|
||||||
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
|
|
||||||
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
|
|
||||||
|
|
||||||
neighbor 0.8 bin
|
|
||||||
|
|
||||||
thermo_style custom step c_rot epair etotal press vol
|
|
||||||
thermo 100
|
|
||||||
|
|
||||||
timestep 0.002
|
|
||||||
|
|
||||||
compute q all property/atom quatw quati quatj quatk
|
|
||||||
|
|
||||||
#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
|
|
||||||
|
|
||||||
dump 1 all custom 100 dump.ellipse.resquared id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
|
|
||||||
|
|
||||||
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1
|
|
||||||
fix 2 all enforce2d
|
|
||||||
|
|
||||||
compute_modify 1_temp extra ${dof}
|
|
||||||
compute_modify 1_temp extra 357
|
|
||||||
|
|
||||||
# equilibrate to shrink box around dilute system
|
|
||||||
|
|
||||||
run 2000
|
|
||||||
Memory usage per processor = 3.71598 Mbytes
|
|
||||||
Step rot E_pair TotEng Press Volume
|
|
||||||
0 2.2718861 0 2.394 0.04788 20000
|
|
||||||
100 1.7443002 0 1.8380563 0.03576216 20558.672
|
|
||||||
200 2.2770454 0 2.3994366 0.046545139 20620.298
|
|
||||||
300 1.8573283 0 1.9571597 0.04240689 18460.771
|
|
||||||
400 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498
|
|
||||||
500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706
|
|
||||||
600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481
|
|
||||||
700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602
|
|
||||||
800 1.745752 0.29267549 1.978786 1.6290595 1832.812
|
|
||||||
900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688
|
|
||||||
1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656
|
|
||||||
1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669
|
|
||||||
1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259
|
|
||||||
1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166
|
|
||||||
1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78
|
|
||||||
1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991
|
|
||||||
1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398
|
|
||||||
1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905
|
|
||||||
1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547
|
|
||||||
1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276
|
|
||||||
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
|
|
||||||
Loop time of 1.45024 on 1 procs for 2000 steps with 400 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.21183 (83.5607)
|
|
||||||
Neigh time (%) = 0.0117629 (0.811095)
|
|
||||||
Comm time (%) = 0.00985646 (0.679641)
|
|
||||||
Outpt time (%) = 0.0178938 (1.23385)
|
|
||||||
Other time (%) = 0.198897 (13.7147)
|
|
||||||
|
|
||||||
Nlocal: 400 ave 400 max 400 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 207 ave 207 max 207 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 1886 ave 1886 max 1886 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1886
|
|
||||||
Ave neighs/atom = 4.715
|
|
||||||
Neighbor list builds = 179
|
|
||||||
Dangerous builds = 148
|
|
||||||
|
|
||||||
# run dynamics on dense system
|
|
||||||
|
|
||||||
unfix 1
|
|
||||||
fix 1 all nve/asphere
|
|
||||||
|
|
||||||
run 2000
|
|
||||||
Memory usage per processor = 3.718 Mbytes
|
|
||||||
Step rot E_pair TotEng Press Volume
|
|
||||||
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
|
|
||||||
2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242
|
|
||||||
2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242
|
|
||||||
2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242
|
|
||||||
2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242
|
|
||||||
2500 1.8892245 0.21635013 2.1016576 1.5081781 1657.9242
|
|
||||||
2600 1.9450941 0.15744769 2.0838764 1.2106283 1657.9242
|
|
||||||
2700 1.9229729 0.18066636 2.1170012 1.3384025 1657.9242
|
|
||||||
2800 1.9512215 0.15099708 2.0988078 1.2134332 1657.9242
|
|
||||||
2900 1.9211262 0.18279164 2.0994516 1.3620722 1657.9242
|
|
||||||
3000 1.9067873 0.19775142 2.0931298 1.4157494 1657.9242
|
|
||||||
3100 1.9114596 0.19296349 2.1126573 1.411347 1657.9242
|
|
||||||
3200 1.9427389 0.15998518 2.0865326 1.3075167 1657.9242
|
|
||||||
3300 1.9111615 0.19317456 2.1216596 1.4309787 1657.9242
|
|
||||||
3400 1.9538371 0.14833029 2.1210138 1.2276245 1657.9242
|
|
||||||
3500 1.9244333 0.17929251 2.082515 1.3186851 1657.9242
|
|
||||||
3600 1.9511825 0.15107526 2.1197982 1.2271872 1657.9242
|
|
||||||
3700 1.9369717 0.16601219 2.0970211 1.2812847 1657.9242
|
|
||||||
3800 1.9418085 0.16093887 2.1231359 1.2354724 1657.9242
|
|
||||||
3900 1.9450402 0.15760907 2.139479 1.2392343 1657.9242
|
|
||||||
4000 1.9350094 0.16819308 2.1142355 1.2676502 1657.9242
|
|
||||||
Loop time of 2.46236 on 1 procs for 2000 steps with 400 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 2.30114 (93.4523)
|
|
||||||
Neigh time (%) = 0.00465512 (0.189051)
|
|
||||||
Comm time (%) = 0.0134063 (0.544447)
|
|
||||||
Outpt time (%) = 0.0178988 (0.726895)
|
|
||||||
Other time (%) = 0.125267 (5.08728)
|
|
||||||
|
|
||||||
Nlocal: 400 ave 400 max 400 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 209 ave 209 max 209 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 1903 ave 1903 max 1903 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1903
|
|
||||||
Ave neighs/atom = 4.7575
|
|
||||||
Neighbor list builds = 49
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,161 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# RESquared ellipsoids in LJ background fluid
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style ellipsoid
|
|
||||||
dimension 2
|
|
||||||
|
|
||||||
lattice sq 0.02
|
|
||||||
Lattice spacing in x,y,z = 7.07107 7.07107 7.07107
|
|
||||||
region box block 0 20 0 20 -0.5 0.5
|
|
||||||
create_box 2 box
|
|
||||||
Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 400 atoms
|
|
||||||
|
|
||||||
set group all type/fraction 2 0.1 95392
|
|
||||||
45 settings made for type/fraction
|
|
||||||
set type 1 mass 1.0
|
|
||||||
355 settings made for mass
|
|
||||||
set type 2 mass 1.5
|
|
||||||
45 settings made for mass
|
|
||||||
set type 1 shape 1 1 1
|
|
||||||
355 settings made for shape
|
|
||||||
set type 2 shape 3 1 1
|
|
||||||
45 settings made for shape
|
|
||||||
set group all quat/random 18238
|
|
||||||
400 settings made for quat/random
|
|
||||||
|
|
||||||
compute rot all temp/asphere
|
|
||||||
group spheroid type 1
|
|
||||||
355 atoms in group spheroid
|
|
||||||
variable dof equal count(spheroid)+2
|
|
||||||
compute_modify rot extra ${dof}
|
|
||||||
compute_modify rot extra 357
|
|
||||||
|
|
||||||
velocity all create 2.4 87287 loop geom
|
|
||||||
|
|
||||||
#pair_style gayberne 1.0 3.0 1.0 4.0
|
|
||||||
#pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5
|
|
||||||
#pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0
|
|
||||||
#pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0
|
|
||||||
|
|
||||||
pair_style resquared 4.0
|
|
||||||
pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5
|
|
||||||
pair_coeff 1 2 3.0 1 1 1 1 0 0 0
|
|
||||||
pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0
|
|
||||||
|
|
||||||
neighbor 0.8 bin
|
|
||||||
|
|
||||||
thermo_style custom step c_rot epair etotal press vol
|
|
||||||
thermo 100
|
|
||||||
|
|
||||||
timestep 0.002
|
|
||||||
|
|
||||||
compute q all property/atom quatw quati quatj quatk
|
|
||||||
|
|
||||||
#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
|
|
||||||
|
|
||||||
dump 1 all custom 100 dump.ellipse.resquared id type x y z c_q[1] c_q[2] c_q[3] c_q[4]
|
|
||||||
|
|
||||||
fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1
|
|
||||||
fix 2 all enforce2d
|
|
||||||
|
|
||||||
compute_modify 1_temp extra ${dof}
|
|
||||||
compute_modify 1_temp extra 357
|
|
||||||
|
|
||||||
# equilibrate to shrink box around dilute system
|
|
||||||
|
|
||||||
run 2000
|
|
||||||
Memory usage per processor = 3.70503 Mbytes
|
|
||||||
Step rot E_pair TotEng Press Volume
|
|
||||||
0 2.2718861 0 2.394 0.04788 20000
|
|
||||||
100 1.7443002 0 1.8380563 0.03576216 20558.672
|
|
||||||
200 2.2770454 0 2.3994366 0.046545139 20620.298
|
|
||||||
300 1.8573283 0 1.9571597 0.04240689 18460.771
|
|
||||||
400 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498
|
|
||||||
500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706
|
|
||||||
600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481
|
|
||||||
700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602
|
|
||||||
800 1.745752 0.29267549 1.978786 1.6290595 1832.812
|
|
||||||
900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688
|
|
||||||
1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656
|
|
||||||
1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669
|
|
||||||
1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259
|
|
||||||
1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166
|
|
||||||
1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78
|
|
||||||
1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991
|
|
||||||
1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398
|
|
||||||
1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905
|
|
||||||
1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547
|
|
||||||
1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276
|
|
||||||
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
|
|
||||||
Loop time of 0.700645 on 4 procs for 2000 steps with 400 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.315776 (45.0694)
|
|
||||||
Neigh time (%) = 0.00318927 (0.45519)
|
|
||||||
Comm time (%) = 0.202914 (28.961)
|
|
||||||
Outpt time (%) = 0.0198641 (2.83512)
|
|
||||||
Other time (%) = 0.158901 (22.6793)
|
|
||||||
|
|
||||||
Nlocal: 100 ave 109 max 96 min
|
|
||||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
|
||||||
Nghost: 116 ave 120 max 109 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
|
||||||
Neighs: 471.5 ave 499 max 455 min
|
|
||||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 1886
|
|
||||||
Ave neighs/atom = 4.715
|
|
||||||
Neighbor list builds = 179
|
|
||||||
Dangerous builds = 148
|
|
||||||
|
|
||||||
# run dynamics on dense system
|
|
||||||
|
|
||||||
unfix 1
|
|
||||||
fix 1 all nve/asphere
|
|
||||||
|
|
||||||
run 2000
|
|
||||||
Memory usage per processor = 3.70587 Mbytes
|
|
||||||
Step rot E_pair TotEng Press Volume
|
|
||||||
2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242
|
|
||||||
2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242
|
|
||||||
2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242
|
|
||||||
2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242
|
|
||||||
2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242
|
|
||||||
2500 1.8892245 0.21635014 2.1016576 1.5081781 1657.9242
|
|
||||||
2600 1.9450941 0.15744769 2.0838764 1.2106283 1657.9242
|
|
||||||
2700 1.9229729 0.18066636 2.1170012 1.3384026 1657.9242
|
|
||||||
2800 1.9512215 0.15099708 2.0988078 1.2134332 1657.9242
|
|
||||||
2900 1.9211262 0.18279165 2.0994516 1.3620722 1657.9242
|
|
||||||
3000 1.9067873 0.19775135 2.0931298 1.4157491 1657.9242
|
|
||||||
3100 1.9114597 0.19296344 2.1126573 1.4113468 1657.9242
|
|
||||||
3200 1.942739 0.15998509 2.0865326 1.3075162 1657.9242
|
|
||||||
3300 1.9111617 0.19317434 2.1216595 1.4309773 1657.9242
|
|
||||||
3400 1.9538374 0.14833002 2.121014 1.2276232 1657.9242
|
|
||||||
3500 1.9244329 0.17929295 2.0825158 1.3186873 1657.9242
|
|
||||||
3600 1.9511828 0.1510749 2.1197985 1.227186 1657.9242
|
|
||||||
3700 1.9369672 0.16601695 2.0970237 1.2813052 1657.9242
|
|
||||||
3800 1.9418088 0.16093858 2.1231366 1.2354749 1657.9242
|
|
||||||
3900 1.9450382 0.15761114 2.1394772 1.2392412 1657.9242
|
|
||||||
4000 1.9350119 0.16819038 2.1142388 1.2676423 1657.9242
|
|
||||||
Loop time of 0.718566 on 4 procs for 2000 steps with 400 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.588593 (81.9121)
|
|
||||||
Neigh time (%) = 0.00123084 (0.171291)
|
|
||||||
Comm time (%) = 0.0711493 (9.90156)
|
|
||||||
Outpt time (%) = 0.0183669 (2.55604)
|
|
||||||
Other time (%) = 0.0392267 (5.45902)
|
|
||||||
|
|
||||||
Nlocal: 100 ave 107 max 97 min
|
|
||||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
||||||
Nghost: 117.5 ave 121 max 115 min
|
|
||||||
Histogram: 1 1 0 0 0 1 0 0 0 1
|
|
||||||
Neighs: 475.75 ave 511 max 446 min
|
|
||||||
Histogram: 1 0 0 1 1 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 1903
|
|
||||||
Ave neighs/atom = 4.7575
|
|
||||||
Neighbor list builds = 49
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,123 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2-d LJ flow simulation
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
boundary p s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
# create geometry
|
|
||||||
|
|
||||||
lattice hex 0.7
|
|
||||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
|
||||||
region box block 0 20 0 10 -0.25 0.25
|
|
||||||
create_box 3 box
|
|
||||||
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 420 atoms
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
mass 2 1.0
|
|
||||||
mass 3 1.0
|
|
||||||
|
|
||||||
# LJ potentials
|
|
||||||
|
|
||||||
pair_style lj/cut 1.12246
|
|
||||||
pair_coeff * * 1.0 1.0 1.12246
|
|
||||||
|
|
||||||
# define groups
|
|
||||||
|
|
||||||
region 1 block INF INF INF 1.25 INF INF
|
|
||||||
group lower region 1
|
|
||||||
60 atoms in group lower
|
|
||||||
region 2 block INF INF 8.75 INF INF INF
|
|
||||||
group upper region 2
|
|
||||||
60 atoms in group upper
|
|
||||||
group boundary union lower upper
|
|
||||||
120 atoms in group boundary
|
|
||||||
group flow subtract all boundary
|
|
||||||
300 atoms in group flow
|
|
||||||
|
|
||||||
set group lower type 2
|
|
||||||
60 settings made for type
|
|
||||||
set group upper type 3
|
|
||||||
60 settings made for type
|
|
||||||
|
|
||||||
# initial velocities
|
|
||||||
|
|
||||||
compute mobile flow temp
|
|
||||||
velocity flow create 1.0 482748 temp mobile
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
|
||||||
fix_modify 2 temp mobile
|
|
||||||
|
|
||||||
# Couette flow
|
|
||||||
|
|
||||||
velocity lower set 0.0 0.0 0.0
|
|
||||||
velocity upper set 3.0 0.0 0.0
|
|
||||||
fix 3 boundary setforce 0.0 0.0 0.0
|
|
||||||
fix 4 all enforce2d
|
|
||||||
|
|
||||||
# Poiseuille flow
|
|
||||||
|
|
||||||
#velocity boundary set 0.0 0.0 0.0
|
|
||||||
#fix 3 lower setforce 0.0 0.0 0.0
|
|
||||||
#fix 4 upper setforce 0.0 NULL 0.0
|
|
||||||
#fix 5 upper aveforce 0.0 -1.0 0.0
|
|
||||||
#fix 6 flow addforce 0.5 0.0 0.0
|
|
||||||
#fix 7 all enforce2d
|
|
||||||
|
|
||||||
# Run
|
|
||||||
|
|
||||||
timestep 0.003
|
|
||||||
thermo 500
|
|
||||||
thermo_modify temp mobile
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
dump 1 all atom 50 dump.flow
|
|
||||||
run 10000
|
|
||||||
Memory usage per processor = 2.05834 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 1 0 0 0.71190476 0.5232453 571.43371
|
|
||||||
500 1.0644427 -0.31382888 0 0.44395296 3.0018809 571.43371
|
|
||||||
1000 1 -0.42965445 0 0.28225032 2.9617821 571.43371
|
|
||||||
1500 1.0739874 -0.41189772 0 0.35267901 2.5626845 571.43371
|
|
||||||
2000 1 -0.40814279 0 0.30376197 2.923516 571.43371
|
|
||||||
2500 1.1930756 -0.38494744 0 0.46440874 2.8344861 571.43371
|
|
||||||
3000 1 -0.45104936 0 0.2608554 2.6581476 571.43371
|
|
||||||
3500 1.1157229 -0.42511668 0 0.36917176 2.548283 571.43371
|
|
||||||
4000 0.99847156 -0.38248232 0 0.32833434 2.7743789 571.43371
|
|
||||||
4500 0.99986482 -0.40537662 0 0.30643191 2.5662059 571.43371
|
|
||||||
5000 0.98699088 -0.42972933 0 0.27291418 2.8700314 571.43371
|
|
||||||
5500 0.99529887 -0.4099323 0 0.2986257 2.6108218 571.43371
|
|
||||||
6000 1 -0.37315745 0 0.33874731 2.6162108 571.43371
|
|
||||||
6500 1.0875953 -0.43070589 0 0.34355841 2.4212644 571.43371
|
|
||||||
7000 1 -0.37770812 0 0.33419664 2.3471175 571.43371
|
|
||||||
7500 1.0225134 -0.39148836 0 0.33644382 2.3372521 571.43371
|
|
||||||
8000 1 -0.4303298 0 0.28157496 2.6649863 571.43371
|
|
||||||
8500 1.0059281 -0.47968607 0 0.23643894 2.2977497 571.43371
|
|
||||||
9000 1 -0.47706517 0 0.23483959 2.3965332 571.43371
|
|
||||||
9500 1.034152 -0.43908184 0 0.29713592 2.0674205 571.43371
|
|
||||||
10000 1 -0.42405289 0 0.28785187 2.0333283 571.43371
|
|
||||||
Loop time of 0.345332 on 1 procs for 10000 steps with 420 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.123751 (35.8355)
|
|
||||||
Neigh time (%) = 0.0470059 (13.6118)
|
|
||||||
Comm time (%) = 0.00936413 (2.71163)
|
|
||||||
Outpt time (%) = 0.0644042 (18.6499)
|
|
||||||
Other time (%) = 0.100806 (29.1912)
|
|
||||||
|
|
||||||
Nlocal: 420 ave 420 max 420 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 50 ave 50 max 50 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 955 ave 955 max 955 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 955
|
|
||||||
Ave neighs/atom = 2.27381
|
|
||||||
Neighbor list builds = 992
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,123 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2-d LJ flow simulation
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
boundary p s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
# create geometry
|
|
||||||
|
|
||||||
lattice hex 0.7
|
|
||||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
|
||||||
region box block 0 20 0 10 -0.25 0.25
|
|
||||||
create_box 3 box
|
|
||||||
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 420 atoms
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
mass 2 1.0
|
|
||||||
mass 3 1.0
|
|
||||||
|
|
||||||
# LJ potentials
|
|
||||||
|
|
||||||
pair_style lj/cut 1.12246
|
|
||||||
pair_coeff * * 1.0 1.0 1.12246
|
|
||||||
|
|
||||||
# define groups
|
|
||||||
|
|
||||||
region 1 block INF INF INF 1.25 INF INF
|
|
||||||
group lower region 1
|
|
||||||
60 atoms in group lower
|
|
||||||
region 2 block INF INF 8.75 INF INF INF
|
|
||||||
group upper region 2
|
|
||||||
60 atoms in group upper
|
|
||||||
group boundary union lower upper
|
|
||||||
120 atoms in group boundary
|
|
||||||
group flow subtract all boundary
|
|
||||||
300 atoms in group flow
|
|
||||||
|
|
||||||
set group lower type 2
|
|
||||||
60 settings made for type
|
|
||||||
set group upper type 3
|
|
||||||
60 settings made for type
|
|
||||||
|
|
||||||
# initial velocities
|
|
||||||
|
|
||||||
compute mobile flow temp
|
|
||||||
velocity flow create 1.0 482748 temp mobile
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
|
||||||
fix_modify 2 temp mobile
|
|
||||||
|
|
||||||
# Couette flow
|
|
||||||
|
|
||||||
velocity lower set 0.0 0.0 0.0
|
|
||||||
velocity upper set 3.0 0.0 0.0
|
|
||||||
fix 3 boundary setforce 0.0 0.0 0.0
|
|
||||||
fix 4 all enforce2d
|
|
||||||
|
|
||||||
# Poiseuille flow
|
|
||||||
|
|
||||||
#velocity boundary set 0.0 0.0 0.0
|
|
||||||
#fix 3 lower setforce 0.0 0.0 0.0
|
|
||||||
#fix 4 upper setforce 0.0 NULL 0.0
|
|
||||||
#fix 5 upper aveforce 0.0 -1.0 0.0
|
|
||||||
#fix 6 flow addforce 0.5 0.0 0.0
|
|
||||||
#fix 7 all enforce2d
|
|
||||||
|
|
||||||
# Run
|
|
||||||
|
|
||||||
timestep 0.003
|
|
||||||
thermo 500
|
|
||||||
thermo_modify temp mobile
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
dump 1 all atom 50 dump.flow
|
|
||||||
run 10000
|
|
||||||
Memory usage per processor = 2.06205 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 1 0 0 0.71190476 0.5232453 571.43371
|
|
||||||
500 1.0951876 -0.33403931 0 0.44562996 3.2508527 571.43371
|
|
||||||
1000 1 -0.3731019 0 0.33880286 2.856717 571.43371
|
|
||||||
1500 1.0366879 -0.36031105 0 0.37771198 3.0202123 571.43371
|
|
||||||
2000 1 -0.41052955 0 0.30137522 2.8657413 571.43371
|
|
||||||
2500 1.1228407 -0.37042187 0 0.4289338 2.945087 571.43371
|
|
||||||
3000 1 -0.38445437 0 0.32745039 2.5940132 571.43371
|
|
||||||
3500 0.98347805 -0.45261096 0 0.24753175 2.7993099 571.43371
|
|
||||||
4000 1 -0.4065517 0 0.30535307 2.6210066 571.43371
|
|
||||||
4500 1.1209102 -0.40962998 0 0.38835132 2.4000886 571.43371
|
|
||||||
5000 1 -0.41496008 0 0.29694469 2.4655161 571.43371
|
|
||||||
5500 0.97933303 -0.39271136 0 0.30448049 2.7152128 571.43371
|
|
||||||
6000 1 -0.3939977 0 0.31790706 2.4334363 571.43371
|
|
||||||
6500 1.0519775 -0.50040975 0 0.24849803 2.5037073 571.43371
|
|
||||||
7000 1 -0.42318431 0 0.28872046 2.467848 571.43371
|
|
||||||
7500 1.1143879 -0.41498175 0 0.37835632 2.4540473 571.43371
|
|
||||||
8000 1 -0.46010124 0 0.25180353 2.5558114 571.43371
|
|
||||||
8500 1.0240867 -0.45394562 0 0.27510657 2.4271829 571.43371
|
|
||||||
9000 1 -0.4381772 0 0.27372756 2.4112541 571.43371
|
|
||||||
9500 1.0233668 -0.40460424 0 0.32393546 2.4071091 571.43371
|
|
||||||
10000 1 -0.4130336 0 0.29887116 2.3859891 571.43371
|
|
||||||
Loop time of 0.240091 on 4 procs for 10000 steps with 420 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0312895 (13.0323)
|
|
||||||
Neigh time (%) = 0.0124956 (5.20452)
|
|
||||||
Comm time (%) = 0.0893214 (37.2031)
|
|
||||||
Outpt time (%) = 0.0469025 (19.5353)
|
|
||||||
Other time (%) = 0.0600821 (25.0247)
|
|
||||||
|
|
||||||
Nlocal: 105 ave 113 max 93 min
|
|
||||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
||||||
Nghost: 41.5 ave 48 max 34 min
|
|
||||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
|
||||||
Neighs: 235.25 ave 295 max 177 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
|
||||||
|
|
||||||
Total # of neighbors = 941
|
|
||||||
Ave neighs/atom = 2.24048
|
|
||||||
Neighbor list builds = 964
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,123 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2-d LJ flow simulation
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
boundary p s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
# create geometry
|
|
||||||
|
|
||||||
lattice hex 0.7
|
|
||||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
|
||||||
region box block 0 20 0 10 -0.25 0.25
|
|
||||||
create_box 3 box
|
|
||||||
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 420 atoms
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
mass 2 1.0
|
|
||||||
mass 3 1.0
|
|
||||||
|
|
||||||
# LJ potentials
|
|
||||||
|
|
||||||
pair_style lj/cut 1.12246
|
|
||||||
pair_coeff * * 1.0 1.0 1.12246
|
|
||||||
|
|
||||||
# define groups
|
|
||||||
|
|
||||||
region 1 block INF INF INF 1.25 INF INF
|
|
||||||
group lower region 1
|
|
||||||
60 atoms in group lower
|
|
||||||
region 2 block INF INF 8.75 INF INF INF
|
|
||||||
group upper region 2
|
|
||||||
60 atoms in group upper
|
|
||||||
group boundary union lower upper
|
|
||||||
120 atoms in group boundary
|
|
||||||
group flow subtract all boundary
|
|
||||||
300 atoms in group flow
|
|
||||||
|
|
||||||
set group lower type 2
|
|
||||||
60 settings made for type
|
|
||||||
set group upper type 3
|
|
||||||
60 settings made for type
|
|
||||||
|
|
||||||
# initial velocities
|
|
||||||
|
|
||||||
compute mobile flow temp
|
|
||||||
velocity flow create 1.0 482748 temp mobile
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
|
||||||
fix_modify 2 temp mobile
|
|
||||||
|
|
||||||
# Couette flow
|
|
||||||
|
|
||||||
#velocity lower set 0.0 0.0 0.0
|
|
||||||
#velocity upper set 3.0 0.0 0.0
|
|
||||||
#fix 3 boundary setforce 0.0 0.0 0.0
|
|
||||||
#fix 4 all enforce2d
|
|
||||||
|
|
||||||
# Poiseuille flow
|
|
||||||
|
|
||||||
velocity boundary set 0.0 0.0 0.0
|
|
||||||
fix 3 lower setforce 0.0 0.0 0.0
|
|
||||||
fix 4 upper setforce 0.0 NULL 0.0
|
|
||||||
fix 5 upper aveforce 0.0 -1.0 0.0
|
|
||||||
fix 6 flow addforce 0.5 0.0 0.0
|
|
||||||
fix 7 all enforce2d
|
|
||||||
|
|
||||||
# Run
|
|
||||||
|
|
||||||
timestep 0.003
|
|
||||||
thermo 500
|
|
||||||
thermo_modify temp mobile
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
dump 1 all atom 25 dump.flow
|
|
||||||
run 10000
|
|
||||||
Memory usage per processor = 2.05834 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 1 0 0 0.71190476 0.5232453 571.43371
|
|
||||||
500 1.0990751 -0.36396768 0 0.41846911 2.5229954 575.44891
|
|
||||||
1000 1 -0.34609791 0 0.36580685 1.9739861 584.56264
|
|
||||||
1500 1.2112861 -0.39062708 0 0.47169327 1.5221639 587.13863
|
|
||||||
2000 1 -0.39956949 0 0.31233527 1.2499009 582.89761
|
|
||||||
2500 1.2236323 -0.40128446 0 0.46982521 1.4279626 569.92814
|
|
||||||
3000 1 -0.48849341 0 0.22341135 1.5094342 553.53722
|
|
||||||
3500 1.2404531 -0.63017461 0 0.25290984 1.7684919 535.11692
|
|
||||||
4000 1 -0.71551408 0 -0.0036093194 2.2079801 516.62236
|
|
||||||
4500 1.2253142 -0.76279403 0 0.10951296 2.6160527 503.09551
|
|
||||||
5000 1 -0.79031676 0 -0.078411998 3.0921313 499.00007
|
|
||||||
5500 1.2025712 -0.74032174 0 0.11579442 2.5892112 502.06255
|
|
||||||
6000 1 -0.6581062 0 0.053798563 2.0984473 510.32132
|
|
||||||
6500 1.2126636 -0.65632165 0 0.20697931 2.0771501 515.46227
|
|
||||||
7000 1 -0.68607157 0 0.02583319 1.9548014 518.03757
|
|
||||||
7500 1.2318514 -0.64168507 0 0.23527579 1.8621166 515.41686
|
|
||||||
8000 1 -0.69622159 0 0.015683171 2.1564483 508.61671
|
|
||||||
8500 1.2204376 -0.74071986 0 0.12811549 2.3967887 501.80266
|
|
||||||
9000 1 -0.79193368 0 -0.080028922 2.4413256 499.77059
|
|
||||||
9500 1.2151255 -0.75195108 0 0.11310255 2.4315907 500.33116
|
|
||||||
10000 1 -0.76066018 0 -0.048755416 2.4113886 502.50751
|
|
||||||
Loop time of 0.440015 on 1 procs for 10000 steps with 420 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.136467 (31.0142)
|
|
||||||
Neigh time (%) = 0.0267653 (6.08282)
|
|
||||||
Comm time (%) = 0.00789261 (1.79371)
|
|
||||||
Outpt time (%) = 0.128578 (29.2214)
|
|
||||||
Other time (%) = 0.140311 (31.8879)
|
|
||||||
|
|
||||||
Nlocal: 420 ave 420 max 420 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 50 ave 50 max 50 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 1124 ave 1124 max 1124 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1124
|
|
||||||
Ave neighs/atom = 2.67619
|
|
||||||
Neighbor list builds = 562
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,123 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2-d LJ flow simulation
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
boundary p s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
# create geometry
|
|
||||||
|
|
||||||
lattice hex 0.7
|
|
||||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
|
||||||
region box block 0 20 0 10 -0.25 0.25
|
|
||||||
create_box 3 box
|
|
||||||
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 420 atoms
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
mass 2 1.0
|
|
||||||
mass 3 1.0
|
|
||||||
|
|
||||||
# LJ potentials
|
|
||||||
|
|
||||||
pair_style lj/cut 1.12246
|
|
||||||
pair_coeff * * 1.0 1.0 1.12246
|
|
||||||
|
|
||||||
# define groups
|
|
||||||
|
|
||||||
region 1 block INF INF INF 1.25 INF INF
|
|
||||||
group lower region 1
|
|
||||||
60 atoms in group lower
|
|
||||||
region 2 block INF INF 8.75 INF INF INF
|
|
||||||
group upper region 2
|
|
||||||
60 atoms in group upper
|
|
||||||
group boundary union lower upper
|
|
||||||
120 atoms in group boundary
|
|
||||||
group flow subtract all boundary
|
|
||||||
300 atoms in group flow
|
|
||||||
|
|
||||||
set group lower type 2
|
|
||||||
60 settings made for type
|
|
||||||
set group upper type 3
|
|
||||||
60 settings made for type
|
|
||||||
|
|
||||||
# initial velocities
|
|
||||||
|
|
||||||
compute mobile flow temp
|
|
||||||
velocity flow create 1.0 482748 temp mobile
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
|
||||||
fix_modify 2 temp mobile
|
|
||||||
|
|
||||||
# Couette flow
|
|
||||||
|
|
||||||
#velocity lower set 0.0 0.0 0.0
|
|
||||||
#velocity upper set 3.0 0.0 0.0
|
|
||||||
#fix 3 boundary setforce 0.0 0.0 0.0
|
|
||||||
#fix 4 all enforce2d
|
|
||||||
|
|
||||||
# Poiseuille flow
|
|
||||||
|
|
||||||
velocity boundary set 0.0 0.0 0.0
|
|
||||||
fix 3 lower setforce 0.0 0.0 0.0
|
|
||||||
fix 4 upper setforce 0.0 NULL 0.0
|
|
||||||
fix 5 upper aveforce 0.0 -1.0 0.0
|
|
||||||
fix 6 flow addforce 0.5 0.0 0.0
|
|
||||||
fix 7 all enforce2d
|
|
||||||
|
|
||||||
# Run
|
|
||||||
|
|
||||||
timestep 0.003
|
|
||||||
thermo 500
|
|
||||||
thermo_modify temp mobile
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
dump 1 all atom 25 dump.flow
|
|
||||||
run 10000
|
|
||||||
Memory usage per processor = 2.06205 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 1 0 0 0.71190476 0.5232453 571.43371
|
|
||||||
500 1.0758737 -0.36090417 0 0.40501541 2.782759 574.95676
|
|
||||||
1000 1 -0.35701441 0 0.35489035 2.0579148 585.60492
|
|
||||||
1500 1.2368663 -0.37709732 0 0.50343367 1.4868643 587.08385
|
|
||||||
2000 1 -0.39362939 0 0.31827537 1.4238684 578.83266
|
|
||||||
2500 1.2272957 -0.423819 0 0.44989866 1.4547395 570.04942
|
|
||||||
3000 1 -0.49143403 0 0.22047073 1.5348969 554.87718
|
|
||||||
3500 1.2444908 -0.597618 0 0.2883409 1.8757604 536.90691
|
|
||||||
4000 1 -0.70133089 0 0.010573874 2.1399937 521.35928
|
|
||||||
4500 1.2212572 -0.74525028 0 0.12416857 2.7605953 507.52559
|
|
||||||
5000 1 -0.77887442 0 -0.066969662 2.9849792 501.10169
|
|
||||||
5500 1.2118683 -0.76479769 0 0.097937148 2.7555194 505.25255
|
|
||||||
6000 1 -0.64166654 0 0.070238224 2.4653816 510.17292
|
|
||||||
6500 1.2230732 -0.66072614 0 0.20998549 2.0855543 517.97007
|
|
||||||
7000 1 -0.61750407 0 0.094400687 1.9316563 520.97755
|
|
||||||
7500 1.2289276 -0.68159213 0 0.19328728 2.0003789 520.18556
|
|
||||||
8000 1 -0.69786226 0 0.014042499 2.1485637 517.24977
|
|
||||||
8500 1.2206044 -0.75028089 0 0.11867321 2.3924356 513.28362
|
|
||||||
9000 1 -0.75191705 0 -0.040012285 2.521768 509.91505
|
|
||||||
9500 1.2149548 -0.71491732 0 0.15001477 2.3827722 508.86228
|
|
||||||
10000 1 -0.71239141 0 -0.00048664424 2.3193862 508.75244
|
|
||||||
Loop time of 0.334578 on 4 procs for 10000 steps with 420 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.034201 (10.2221)
|
|
||||||
Neigh time (%) = 0.00749511 (2.24017)
|
|
||||||
Comm time (%) = 0.0808396 (24.1616)
|
|
||||||
Outpt time (%) = 0.0899565 (26.8865)
|
|
||||||
Other time (%) = 0.122086 (36.4895)
|
|
||||||
|
|
||||||
Nlocal: 105 ave 107 max 104 min
|
|
||||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
|
||||||
Nghost: 43.5 ave 45 max 42 min
|
|
||||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
||||||
Neighs: 279.5 ave 296 max 265 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 1118
|
|
||||||
Ave neighs/atom = 2.6619
|
|
||||||
Neighbor list builds = 565
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,141 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d friction simulation
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
boundary p s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
# create geometry
|
|
||||||
|
|
||||||
lattice hex 0.9
|
|
||||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
|
||||||
region box block 0 50 0 22 -0.25 0.25
|
|
||||||
create_box 4 box
|
|
||||||
Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
mass 2 1.0
|
|
||||||
mass 3 1.0
|
|
||||||
mass 4 1.0
|
|
||||||
|
|
||||||
# atom regions
|
|
||||||
|
|
||||||
region lo-fixed block INF INF INF 1.1 INF INF
|
|
||||||
region lo-slab block INF INF INF 7 INF INF
|
|
||||||
region above-lo block INF INF INF 7 INF INF side out
|
|
||||||
region hi-fixed block INF INF 20.9 INF INF INF
|
|
||||||
region hi-slab block INF INF 15 INF INF INF
|
|
||||||
region below-hi block INF INF 15 INF INF INF side out
|
|
||||||
region lo-asperity sphere 32 7 0 8
|
|
||||||
region hi-asperity sphere 18 15 0 8
|
|
||||||
region lo-half-sphere intersect 2 lo-asperity above-lo
|
|
||||||
region hi-half-sphere intersect 2 hi-asperity below-hi
|
|
||||||
|
|
||||||
# create 2 surfaces with asperities
|
|
||||||
|
|
||||||
create_atoms 1 region lo-slab
|
|
||||||
Created 750 atoms
|
|
||||||
create_atoms 1 region hi-slab
|
|
||||||
Created 750 atoms
|
|
||||||
create_atoms 2 region lo-half-sphere
|
|
||||||
Created 112 atoms
|
|
||||||
create_atoms 3 region hi-half-sphere
|
|
||||||
Created 112 atoms
|
|
||||||
|
|
||||||
# LJ potentials
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff * * 1.0 1.0 2.5
|
|
||||||
|
|
||||||
# define groups
|
|
||||||
|
|
||||||
group lo region lo-slab
|
|
||||||
750 atoms in group lo
|
|
||||||
group lo type 2
|
|
||||||
862 atoms in group lo
|
|
||||||
group hi region hi-slab
|
|
||||||
750 atoms in group hi
|
|
||||||
group hi type 3
|
|
||||||
862 atoms in group hi
|
|
||||||
group lo-fixed region lo-fixed
|
|
||||||
150 atoms in group lo-fixed
|
|
||||||
group hi-fixed region hi-fixed
|
|
||||||
150 atoms in group hi-fixed
|
|
||||||
group boundary union lo-fixed hi-fixed
|
|
||||||
300 atoms in group boundary
|
|
||||||
group mobile subtract all boundary
|
|
||||||
1424 atoms in group mobile
|
|
||||||
|
|
||||||
set group lo-fixed type 4
|
|
||||||
150 settings made for type
|
|
||||||
set group hi-fixed type 4
|
|
||||||
150 settings made for type
|
|
||||||
|
|
||||||
# initial velocities
|
|
||||||
|
|
||||||
compute new mobile temp/partial 0 1 0
|
|
||||||
velocity mobile create 0.1 482748 temp new
|
|
||||||
velocity hi set 1.0 0.0 0.0 sum yes
|
|
||||||
|
|
||||||
# fixes
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 boundary setforce 0.0 0.0 0.0
|
|
||||||
fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0
|
|
||||||
fix_modify 3 temp new
|
|
||||||
|
|
||||||
# Run
|
|
||||||
|
|
||||||
timestep 0.0025
|
|
||||||
thermo 1000
|
|
||||||
thermo_modify temp new
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
dump 1 all atom 500 dump.friction
|
|
||||||
run 20000
|
|
||||||
Memory usage per processor = 2.05873 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 0.1 -3.1333672 0 -3.0921259 -1.1440102 2444.4558
|
|
||||||
1000 0.1 -3.0915465 0 -3.0503052 0.010017516 2444.4558
|
|
||||||
2000 0.1 -3.0826487 0 -3.0414074 -0.42021097 2444.4558
|
|
||||||
3000 0.089819692 -3.07584 0 -3.0387972 -0.25257042 2444.4558
|
|
||||||
4000 0.098489874 -3.0667093 0 -3.0260907 -0.25511521 2444.4558
|
|
||||||
5000 0.11379986 -3.0557087 0 -3.0087762 -0.080886978 2444.4558
|
|
||||||
6000 0.11269179 -3.04532 0 -2.9988445 -0.33387724 2444.4558
|
|
||||||
7000 0.1 -3.0380598 0 -2.9968185 -0.32430244 2444.4558
|
|
||||||
8000 0.1 -3.0346458 0 -2.9934045 -0.38022997 2444.4558
|
|
||||||
9000 0.1 -3.0323928 0 -2.9911515 -0.42944097 2444.4558
|
|
||||||
10000 0.1 -3.0354969 0 -2.9942556 -0.3547036 2444.4558
|
|
||||||
11000 0.11248007 -3.0371526 0 -2.9907643 -0.42222237 2444.4558
|
|
||||||
12000 0.10241295 -3.0422315 0 -2.9999951 -0.24193736 2444.4558
|
|
||||||
13000 0.11139984 -3.044969 0 -2.9990263 -0.32692165 2444.4558
|
|
||||||
14000 0.099297055 -3.0415792 0 -3.0006278 -0.34441013 2444.4558
|
|
||||||
15000 0.11494243 -3.045278 0 -2.9978742 -0.26868839 2444.4558
|
|
||||||
16000 0.11211716 -3.0460201 0 -2.9997815 -0.27620024 2444.4558
|
|
||||||
17000 0.11246574 -3.0461857 0 -2.9998034 -0.31782055 2444.4558
|
|
||||||
18000 0.11194476 -3.0440786 0 -2.9979112 -0.35902467 2444.4558
|
|
||||||
19000 0.11200621 -3.0473992 0 -3.0012064 -0.25540459 2444.4558
|
|
||||||
20000 0.10818968 -3.0456459 0 -3.0010271 -0.29452342 2444.4558
|
|
||||||
Loop time of 5.76747 on 1 procs for 20000 steps with 1724 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 4.63048 (80.2861)
|
|
||||||
Neigh time (%) = 0.297429 (5.15701)
|
|
||||||
Comm time (%) = 0.0432248 (0.749459)
|
|
||||||
Outpt time (%) = 0.0548413 (0.950872)
|
|
||||||
Other time (%) = 0.741497 (12.8565)
|
|
||||||
|
|
||||||
Nlocal: 1724 ave 1724 max 1724 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 145 ave 145 max 145 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 14369 ave 14369 max 14369 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 14369
|
|
||||||
Ave neighs/atom = 8.33469
|
|
||||||
Neighbor list builds = 717
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,141 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d friction simulation
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
boundary p s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
# create geometry
|
|
||||||
|
|
||||||
lattice hex 0.9
|
|
||||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
|
||||||
region box block 0 50 0 22 -0.25 0.25
|
|
||||||
create_box 4 box
|
|
||||||
Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
mass 2 1.0
|
|
||||||
mass 3 1.0
|
|
||||||
mass 4 1.0
|
|
||||||
|
|
||||||
# atom regions
|
|
||||||
|
|
||||||
region lo-fixed block INF INF INF 1.1 INF INF
|
|
||||||
region lo-slab block INF INF INF 7 INF INF
|
|
||||||
region above-lo block INF INF INF 7 INF INF side out
|
|
||||||
region hi-fixed block INF INF 20.9 INF INF INF
|
|
||||||
region hi-slab block INF INF 15 INF INF INF
|
|
||||||
region below-hi block INF INF 15 INF INF INF side out
|
|
||||||
region lo-asperity sphere 32 7 0 8
|
|
||||||
region hi-asperity sphere 18 15 0 8
|
|
||||||
region lo-half-sphere intersect 2 lo-asperity above-lo
|
|
||||||
region hi-half-sphere intersect 2 hi-asperity below-hi
|
|
||||||
|
|
||||||
# create 2 surfaces with asperities
|
|
||||||
|
|
||||||
create_atoms 1 region lo-slab
|
|
||||||
Created 750 atoms
|
|
||||||
create_atoms 1 region hi-slab
|
|
||||||
Created 750 atoms
|
|
||||||
create_atoms 2 region lo-half-sphere
|
|
||||||
Created 112 atoms
|
|
||||||
create_atoms 3 region hi-half-sphere
|
|
||||||
Created 112 atoms
|
|
||||||
|
|
||||||
# LJ potentials
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff * * 1.0 1.0 2.5
|
|
||||||
|
|
||||||
# define groups
|
|
||||||
|
|
||||||
group lo region lo-slab
|
|
||||||
750 atoms in group lo
|
|
||||||
group lo type 2
|
|
||||||
862 atoms in group lo
|
|
||||||
group hi region hi-slab
|
|
||||||
750 atoms in group hi
|
|
||||||
group hi type 3
|
|
||||||
862 atoms in group hi
|
|
||||||
group lo-fixed region lo-fixed
|
|
||||||
150 atoms in group lo-fixed
|
|
||||||
group hi-fixed region hi-fixed
|
|
||||||
150 atoms in group hi-fixed
|
|
||||||
group boundary union lo-fixed hi-fixed
|
|
||||||
300 atoms in group boundary
|
|
||||||
group mobile subtract all boundary
|
|
||||||
1424 atoms in group mobile
|
|
||||||
|
|
||||||
set group lo-fixed type 4
|
|
||||||
150 settings made for type
|
|
||||||
set group hi-fixed type 4
|
|
||||||
150 settings made for type
|
|
||||||
|
|
||||||
# initial velocities
|
|
||||||
|
|
||||||
compute new mobile temp/partial 0 1 0
|
|
||||||
velocity mobile create 0.1 482748 temp new
|
|
||||||
velocity hi set 1.0 0.0 0.0 sum yes
|
|
||||||
|
|
||||||
# fixes
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 boundary setforce 0.0 0.0 0.0
|
|
||||||
fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0
|
|
||||||
fix_modify 3 temp new
|
|
||||||
|
|
||||||
# Run
|
|
||||||
|
|
||||||
timestep 0.0025
|
|
||||||
thermo 1000
|
|
||||||
thermo_modify temp new
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
dump 1 all atom 500 dump.friction
|
|
||||||
run 20000
|
|
||||||
Memory usage per processor = 2.06212 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 0.1 -3.1333672 0 -3.0921259 -1.1440102 2444.4558
|
|
||||||
1000 0.081958665 -3.0927273 0 -3.0589265 -0.021850399 2444.4558
|
|
||||||
2000 0.082641883 -3.0850764 0 -3.0509938 -0.44968978 2444.4558
|
|
||||||
3000 0.092293442 -3.0748001 0 -3.0367371 -0.25358115 2444.4558
|
|
||||||
4000 0.096012911 -3.0565129 0 -3.0169159 -0.027674947 2444.4558
|
|
||||||
5000 0.1 -3.0465555 0 -3.0053142 -0.09934336 2444.4558
|
|
||||||
6000 0.11642983 -3.0390782 0 -2.991061 -0.21038719 2444.4558
|
|
||||||
7000 0.11597773 -3.0331763 0 -2.9853456 -0.46354952 2444.4558
|
|
||||||
8000 0.11937909 -3.0305563 0 -2.9813228 -0.30779188 2444.4558
|
|
||||||
9000 0.11109992 -3.0274146 0 -2.9815956 -0.52451724 2444.4558
|
|
||||||
10000 0.11600378 -3.0164577 0 -2.9686163 -0.35721513 2444.4558
|
|
||||||
11000 0.11403444 -3.0138385 0 -2.9668092 -0.45128937 2444.4558
|
|
||||||
12000 0.11732466 -3.0220572 0 -2.973671 -0.26756468 2444.4558
|
|
||||||
13000 0.10909933 -3.0270216 0 -2.9820276 -0.39570586 2444.4558
|
|
||||||
14000 0.10530217 -3.0326565 0 -2.9892285 -0.1708647 2444.4558
|
|
||||||
15000 0.11252086 -3.0326775 0 -2.9862724 -0.41750799 2444.4558
|
|
||||||
16000 0.10635548 -3.0310857 0 -2.9872233 -0.27111401 2444.4558
|
|
||||||
17000 0.11718463 -3.036313 0 -2.9879845 -0.34485392 2444.4558
|
|
||||||
18000 0.11632659 -3.0376748 0 -2.9897002 -0.2781061 2444.4558
|
|
||||||
19000 0.11302219 -3.0324168 0 -2.985805 -0.35512798 2444.4558
|
|
||||||
20000 0.11916746 -3.0379931 0 -2.9888469 -0.30162295 2444.4558
|
|
||||||
Loop time of 1.9566 on 4 procs for 20000 steps with 1724 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.17991 (60.3041)
|
|
||||||
Neigh time (%) = 0.0769351 (3.93207)
|
|
||||||
Comm time (%) = 0.391056 (19.9865)
|
|
||||||
Outpt time (%) = 0.0432984 (2.21293)
|
|
||||||
Other time (%) = 0.265402 (13.5644)
|
|
||||||
|
|
||||||
Nlocal: 431 ave 486 max 376 min
|
|
||||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
||||||
Nghost: 95 ave 119 max 75 min
|
|
||||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
|
||||||
Neighs: 3599 ave 4160 max 3136 min
|
|
||||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 14396
|
|
||||||
Ave neighs/atom = 8.35035
|
|
||||||
Neighbor list builds = 708
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,77 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 3d Lennard-Jones melt
|
|
||||||
|
|
||||||
newton off
|
|
||||||
package gpu force/neigh 0 1 1
|
|
||||||
|
|
||||||
variable x index 2
|
|
||||||
variable y index 2
|
|
||||||
variable z index 2
|
|
||||||
|
|
||||||
variable xx equal 20*$x
|
|
||||||
variable xx equal 20*2
|
|
||||||
variable yy equal 20*$y
|
|
||||||
variable yy equal 20*2
|
|
||||||
variable zz equal 20*$z
|
|
||||||
variable zz equal 20*2
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice fcc 0.8442
|
|
||||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
|
||||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 40 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 40 0 40 0 ${zz}
|
|
||||||
region box block 0 40 0 40 0 40
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 256000 atoms
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
velocity all create 1.44 87287 loop geom
|
|
||||||
|
|
||||||
pair_style lj/cut/gpu 2.5
|
|
||||||
pair_coeff 1 1 1.0 1.0 2.5
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0 every 20 check no
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
run 1000
|
|
||||||
Memory usage per processor = 46.8382 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 1.44 -6.7733685 0 -4.6133769 -5.0196738
|
|
||||||
100 0.75865618 -5.760326 0 -4.6223462 0.19586078
|
|
||||||
200 0.75643081 -5.7572862 0 -4.6226445 0.22641252
|
|
||||||
300 0.74927357 -5.7463992 0 -4.6224932 0.2973801
|
|
||||||
400 0.7404924 -5.7329247 0 -4.6221905 0.37767073
|
|
||||||
500 0.73092032 -5.7182616 0 -4.6218854 0.46900679
|
|
||||||
600 0.72315678 -5.706314 0 -4.621583 0.5348031
|
|
||||||
700 0.71597165 -5.6952207 0 -4.6212675 0.59549602
|
|
||||||
800 0.71194748 -5.6889042 0 -4.6209871 0.63784817
|
|
||||||
900 0.70596464 -5.6796285 0 -4.6206857 0.68573109
|
|
||||||
1000 0.70323336 -5.67534 0 -4.6204941 0.7069076
|
|
||||||
Loop time of 20.1772 on 1 procs for 1000 steps with 256000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 12.8361 (63.6167)
|
|
||||||
Neigh time (%) = 7.34329e-05 (0.00036394)
|
|
||||||
Comm time (%) = 1.08434 (5.3741)
|
|
||||||
Outpt time (%) = 0.0102942 (0.051019)
|
|
||||||
Other time (%) = 6.24641 (30.9578)
|
|
||||||
|
|
||||||
Nlocal: 256000 ave 256000 max 256000 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 69905 ave 69905 max 69905 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 0
|
|
||||||
Ave neighs/atom = 0
|
|
||||||
Neighbor list builds = 50
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,77 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 3d Lennard-Jones melt
|
|
||||||
|
|
||||||
newton off
|
|
||||||
package gpu force/neigh 0 1 1
|
|
||||||
|
|
||||||
variable x index 2
|
|
||||||
variable y index 2
|
|
||||||
variable z index 2
|
|
||||||
|
|
||||||
variable xx equal 20*$x
|
|
||||||
variable xx equal 20*2
|
|
||||||
variable yy equal 20*$y
|
|
||||||
variable yy equal 20*2
|
|
||||||
variable zz equal 20*$z
|
|
||||||
variable zz equal 20*2
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice fcc 0.8442
|
|
||||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
|
||||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 40 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 40 0 40 0 ${zz}
|
|
||||||
region box block 0 40 0 40 0 40
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 256000 atoms
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
velocity all create 1.44 87287 loop geom
|
|
||||||
|
|
||||||
pair_style lj/cut/gpu 2.5
|
|
||||||
pair_coeff 1 1 1.0 1.0 2.5
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0 every 20 check no
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
run 1000
|
|
||||||
Memory usage per processor = 14.5128 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 1.44 -6.7733685 0 -4.6133769 -5.0196738
|
|
||||||
100 0.75865619 -5.7603258 0 -4.622346 0.19586113
|
|
||||||
200 0.75643076 -5.7572857 0 -4.6226439 0.22641355
|
|
||||||
300 0.74927365 -5.7463989 0 -4.6224928 0.29738053
|
|
||||||
400 0.74049513 -5.7329265 0 -4.6221881 0.37765479
|
|
||||||
500 0.73092165 -5.7182628 0 -4.6218846 0.46899675
|
|
||||||
600 0.72307341 -5.7061845 0 -4.6215786 0.53536825
|
|
||||||
700 0.71593631 -5.6951696 0 -4.6212694 0.59644919
|
|
||||||
800 0.71106107 -5.6875486 0 -4.6209611 0.6450072
|
|
||||||
900 0.70789378 -5.6825117 0 -4.6206752 0.67079907
|
|
||||||
1000 0.70324302 -5.6753075 0 -4.6204471 0.71004301
|
|
||||||
Loop time of 8.45152 on 4 procs for 1000 steps with 256000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 5.1208 (60.5903)
|
|
||||||
Neigh time (%) = 5.52535e-05 (0.00065377)
|
|
||||||
Comm time (%) = 1.60643 (19.0076)
|
|
||||||
Outpt time (%) = 0.032979 (0.390213)
|
|
||||||
Other time (%) = 1.69126 (20.0113)
|
|
||||||
|
|
||||||
Nlocal: 64000 ave 64090 max 63900 min
|
|
||||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
|
||||||
Nghost: 30521 ave 30604 max 30461 min
|
|
||||||
Histogram: 1 0 0 2 0 0 0 0 0 1
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 0
|
|
||||||
Ave neighs/atom = 0
|
|
||||||
Neighbor list builds = 50
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,77 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 3d Lennard-Jones melt
|
|
||||||
|
|
||||||
newton off
|
|
||||||
package gpu force/neigh 0 1 1 threads_per_atom 8
|
|
||||||
|
|
||||||
variable x index 2
|
|
||||||
variable y index 2
|
|
||||||
variable z index 2
|
|
||||||
|
|
||||||
variable xx equal 20*$x
|
|
||||||
variable xx equal 20*2
|
|
||||||
variable yy equal 20*$y
|
|
||||||
variable yy equal 20*2
|
|
||||||
variable zz equal 20*$z
|
|
||||||
variable zz equal 20*2
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice fcc 0.8442
|
|
||||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
|
||||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 40 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 40 0 40 0 ${zz}
|
|
||||||
region box block 0 40 0 40 0 40
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 256000 atoms
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
velocity all create 1.44 87287 loop geom
|
|
||||||
|
|
||||||
pair_style lj/cut/gpu 5.0
|
|
||||||
pair_coeff 1 1 1.0 1.0 5.0
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0 every 20 check no
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
run 1000
|
|
||||||
Memory usage per processor = 58.5637 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 1.44 -7.1616924 0 -5.0017009 -5.6743468
|
|
||||||
100 0.7599844 -6.1430228 0 -5.0030506 -0.43702259
|
|
||||||
200 0.75772866 -6.1397323 0 -5.0031437 -0.40563905
|
|
||||||
300 0.7502998 -6.1286575 0 -5.0032122 -0.33104598
|
|
||||||
400 0.73999173 -6.1132483 0 -5.003265 -0.24002836
|
|
||||||
500 0.73224837 -6.101694 0 -5.0033257 -0.16523366
|
|
||||||
600 0.72448052 -6.0900828 0 -5.0033662 -0.099466624
|
|
||||||
700 0.71878723 -6.0815904 0 -5.0034138 -0.044361885
|
|
||||||
800 0.71444388 -6.0751019 0 -5.0034403 -0.0083893389
|
|
||||||
900 0.70949961 -6.0676978 0 -5.0034525 0.032534654
|
|
||||||
1000 0.70480647 -6.0606748 0 -5.0034693 0.067358025
|
|
||||||
Loop time of 43.8997 on 1 procs for 1000 steps with 256000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 35.1574 (80.0858)
|
|
||||||
Neigh time (%) = 8.29697e-05 (0.000188998)
|
|
||||||
Comm time (%) = 1.61756 (3.68467)
|
|
||||||
Outpt time (%) = 0.011915 (0.0271413)
|
|
||||||
Other time (%) = 7.1127 (16.2022)
|
|
||||||
|
|
||||||
Nlocal: 256000 ave 256000 max 256000 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 141753 ave 141753 max 141753 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 0
|
|
||||||
Ave neighs/atom = 0
|
|
||||||
Neighbor list builds = 50
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,77 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 3d Lennard-Jones melt
|
|
||||||
|
|
||||||
newton off
|
|
||||||
package gpu force/neigh 0 1 1 threads_per_atom 8
|
|
||||||
|
|
||||||
variable x index 2
|
|
||||||
variable y index 2
|
|
||||||
variable z index 2
|
|
||||||
|
|
||||||
variable xx equal 20*$x
|
|
||||||
variable xx equal 20*2
|
|
||||||
variable yy equal 20*$y
|
|
||||||
variable yy equal 20*2
|
|
||||||
variable zz equal 20*$z
|
|
||||||
variable zz equal 20*2
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice fcc 0.8442
|
|
||||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
|
||||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 40 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 40 0 40 0 ${zz}
|
|
||||||
region box block 0 40 0 40 0 40
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 256000 atoms
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
velocity all create 1.44 87287 loop geom
|
|
||||||
|
|
||||||
pair_style lj/cut/gpu 5.0
|
|
||||||
pair_coeff 1 1 1.0 1.0 5.0
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0 every 20 check no
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
run 1000
|
|
||||||
Memory usage per processor = 20.3741 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 1.44 -7.1616924 0 -5.0017009 -5.6743468
|
|
||||||
100 0.75998442 -6.1430228 0 -5.0030506 -0.4370226
|
|
||||||
200 0.75772866 -6.1397323 0 -5.0031437 -0.40563885
|
|
||||||
300 0.75029998 -6.1286577 0 -5.0032121 -0.33104745
|
|
||||||
400 0.73999268 -6.1132497 0 -5.003265 -0.24002923
|
|
||||||
500 0.73223459 -6.1016733 0 -5.0033257 -0.16512674
|
|
||||||
600 0.72450196 -6.0901153 0 -5.0033666 -0.099408327
|
|
||||||
700 0.71915302 -6.0821406 0 -5.0034153 -0.045922554
|
|
||||||
800 0.71398822 -6.0744174 0 -5.0034392 -0.0064880998
|
|
||||||
900 0.70918338 -6.0672194 0 -5.0034485 0.032885247
|
|
||||||
1000 0.70513415 -6.0611556 0 -5.0034585 0.063293271
|
|
||||||
Loop time of 20.8409 on 4 procs for 1000 steps with 256000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 14.4203 (69.1925)
|
|
||||||
Neigh time (%) = 5.91874e-05 (0.000283997)
|
|
||||||
Comm time (%) = 4.66054 (22.3625)
|
|
||||||
Outpt time (%) = 0.0455028 (0.218335)
|
|
||||||
Other time (%) = 1.71444 (8.22633)
|
|
||||||
|
|
||||||
Nlocal: 64000 ave 64103 max 63848 min
|
|
||||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
||||||
Nghost: 64409.2 ave 64479 max 64338 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 0
|
|
||||||
Ave neighs/atom = 0
|
|
||||||
Neighbor list builds = 50
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,74 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# GI-System
|
|
||||||
|
|
||||||
units metal
|
|
||||||
newton off
|
|
||||||
package gpu force/neigh 0 1 1
|
|
||||||
|
|
||||||
atom_style charge
|
|
||||||
read_data data.phosphate
|
|
||||||
orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
10950 atoms
|
|
||||||
10950 velocities
|
|
||||||
|
|
||||||
replicate 3 3 3
|
|
||||||
orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
295650 atoms
|
|
||||||
|
|
||||||
pair_style lj/cut/coul/long/gpu 15.0
|
|
||||||
|
|
||||||
pair_coeff 1 1 0.0 0.29
|
|
||||||
pair_coeff 1 2 0.0 0.29
|
|
||||||
pair_coeff 1 3 0.000668 2.5738064
|
|
||||||
pair_coeff 2 2 0.0 0.29
|
|
||||||
pair_coeff 2 3 0.004251 1.91988674
|
|
||||||
pair_coeff 3 3 0.012185 2.91706967
|
|
||||||
|
|
||||||
kspace_style pppm/gpu 1e-5
|
|
||||||
|
|
||||||
neighbor 2.0 bin
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
|
|
||||||
timestep 0.001
|
|
||||||
|
|
||||||
fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0
|
|
||||||
run 200
|
|
||||||
PPPM initialization ...
|
|
||||||
G vector = 0.210111
|
|
||||||
grid = 108 108 108
|
|
||||||
stencil order = 5
|
|
||||||
RMS precision = 8.76251e-06
|
|
||||||
using double precision FFTs
|
|
||||||
brick FFT buffer size/proc = 1520875 1259712 158700
|
|
||||||
Memory usage per processor = 266.913 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 400.30257 -2381941.5 0 -2366643.7 -449.93537 4242016.4
|
|
||||||
100 411.69679 -2392428.5 0 -2376695.2 7046.7022 4308883.6
|
|
||||||
200 401.28406 -2394152.4 0 -2378817.1 3243.2514 4334284.6
|
|
||||||
Loop time of 174.691 on 1 procs for 200 steps with 295650 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 12.053 (6.89962)
|
|
||||||
Kspce time (%) = 80.9936 (46.3638)
|
|
||||||
Neigh time (%) = 0.013356 (0.00764546)
|
|
||||||
Comm time (%) = 0.347907 (0.199155)
|
|
||||||
Outpt time (%) = 0.00172615 (0.000988114)
|
|
||||||
Other time (%) = 81.2818 (46.5288)
|
|
||||||
|
|
||||||
FFT time (% of Kspce) = 56.1923 (69.3786)
|
|
||||||
FFT Gflps 3d (1d only) = 1.25956 2.99555
|
|
||||||
|
|
||||||
Nlocal: 295650 ave 295650 max 295650 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 226982 ave 226982 max 226982 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 0
|
|
||||||
Ave neighs/atom = 0
|
|
||||||
Neighbor list builds = 6
|
|
||||||
Dangerous builds = 0
|
|
||||||
unfix 1
|
|
||||||
@ -1,74 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# GI-System
|
|
||||||
|
|
||||||
units metal
|
|
||||||
newton off
|
|
||||||
package gpu force/neigh 0 1 1
|
|
||||||
|
|
||||||
atom_style charge
|
|
||||||
read_data data.phosphate
|
|
||||||
orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
10950 atoms
|
|
||||||
10950 velocities
|
|
||||||
|
|
||||||
replicate 3 3 3
|
|
||||||
orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899)
|
|
||||||
2 by 1 by 2 MPI processor grid
|
|
||||||
295650 atoms
|
|
||||||
|
|
||||||
pair_style lj/cut/coul/long/gpu 15.0
|
|
||||||
|
|
||||||
pair_coeff 1 1 0.0 0.29
|
|
||||||
pair_coeff 1 2 0.0 0.29
|
|
||||||
pair_coeff 1 3 0.000668 2.5738064
|
|
||||||
pair_coeff 2 2 0.0 0.29
|
|
||||||
pair_coeff 2 3 0.004251 1.91988674
|
|
||||||
pair_coeff 3 3 0.012185 2.91706967
|
|
||||||
|
|
||||||
kspace_style pppm/gpu 1e-5
|
|
||||||
|
|
||||||
neighbor 2.0 bin
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
|
|
||||||
timestep 0.001
|
|
||||||
|
|
||||||
fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0
|
|
||||||
run 200
|
|
||||||
PPPM initialization ...
|
|
||||||
G vector = 0.210111
|
|
||||||
grid = 108 108 108
|
|
||||||
stencil order = 5
|
|
||||||
RMS precision = 8.76251e-06
|
|
||||||
using double precision FFTs
|
|
||||||
brick FFT buffer size/proc = 427915 314928 84180
|
|
||||||
Memory usage per processor = 80.0627 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 400.30257 -2381941.5 0 -2366643.7 -449.93522 4242016.4
|
|
||||||
100 411.69683 -2392428.5 0 -2376695.2 7046.7136 4308883.6
|
|
||||||
200 401.28395 -2394152.4 0 -2378817.1 3243.2713 4334284.6
|
|
||||||
Loop time of 62.4573 on 4 procs for 200 steps with 295650 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 5.04743 (8.08141)
|
|
||||||
Kspce time (%) = 35.3904 (56.6633)
|
|
||||||
Neigh time (%) = 0.00620693 (0.00993788)
|
|
||||||
Comm time (%) = 0.473388 (0.757939)
|
|
||||||
Outpt time (%) = 0.000503302 (0.000805833)
|
|
||||||
Other time (%) = 21.5394 (34.4866)
|
|
||||||
|
|
||||||
FFT time (% of Kspce) = 22.1085 (62.4703)
|
|
||||||
FFT Gflps 3d (1d only) = 3.20138 11.8522
|
|
||||||
|
|
||||||
Nlocal: 73912.5 ave 74223 max 73638 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
|
||||||
Nghost: 105257 ave 105797 max 104698 min
|
|
||||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 0
|
|
||||||
Ave neighs/atom = 0
|
|
||||||
Neighbor list builds = 6
|
|
||||||
Dangerous builds = 0
|
|
||||||
unfix 1
|
|
||||||
@ -1,121 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Rhodopsin model
|
|
||||||
|
|
||||||
newton off
|
|
||||||
package gpu force/neigh 0 1 1
|
|
||||||
|
|
||||||
variable x index 2
|
|
||||||
variable y index 2
|
|
||||||
variable z index 2
|
|
||||||
|
|
||||||
units real
|
|
||||||
neigh_modify delay 5 every 1
|
|
||||||
|
|
||||||
atom_style full
|
|
||||||
bond_style harmonic
|
|
||||||
angle_style charmm
|
|
||||||
dihedral_style charmm
|
|
||||||
improper_style harmonic
|
|
||||||
pair_style lj/charmm/coul/long/gpu 8.0 10.0
|
|
||||||
pair_modify mix arithmetic
|
|
||||||
kspace_style pppm/gpu 1e-4
|
|
||||||
|
|
||||||
read_data data.rhodo
|
|
||||||
4 = max bonds/atom
|
|
||||||
18 = max angles/atom
|
|
||||||
40 = max dihedrals/atom
|
|
||||||
4 = max impropers/atom
|
|
||||||
orthogonal box = (-27.5 -38.5 -36.2676) to (27.5 38.5 36.2645)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
32000 atoms
|
|
||||||
32000 velocities
|
|
||||||
27723 bonds
|
|
||||||
40467 angles
|
|
||||||
56829 dihedrals
|
|
||||||
1034 impropers
|
|
||||||
4 = max # of 1-2 neighbors
|
|
||||||
12 = max # of 1-3 neighbors
|
|
||||||
24 = max # of 1-4 neighbors
|
|
||||||
26 = max # of special neighbors
|
|
||||||
|
|
||||||
replicate $x $y $z
|
|
||||||
replicate 2 $y $z
|
|
||||||
replicate 2 2 $z
|
|
||||||
replicate 2 2 2
|
|
||||||
orthogonal box = (-27.5 -38.5 -36.2676) to (82.5 115.5 108.797)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
256000 atoms
|
|
||||||
221784 bonds
|
|
||||||
323736 angles
|
|
||||||
454632 dihedrals
|
|
||||||
8272 impropers
|
|
||||||
4 = max # of 1-2 neighbors
|
|
||||||
12 = max # of 1-3 neighbors
|
|
||||||
24 = max # of 1-4 neighbors
|
|
||||||
26 = max # of special neighbors
|
|
||||||
|
|
||||||
fix 1 all shake 0.0001 5 0 m 1.0 a 232
|
|
||||||
12936 = # of size 2 clusters
|
|
||||||
29064 = # of size 3 clusters
|
|
||||||
5976 = # of size 4 clusters
|
|
||||||
33864 = # of frozen angles
|
|
||||||
fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
|
|
||||||
|
|
||||||
special_bonds charmm
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
thermo_style multi
|
|
||||||
timestep 2.0
|
|
||||||
|
|
||||||
run 200
|
|
||||||
PPPM initialization ...
|
|
||||||
G vector = 0.245952
|
|
||||||
grid = 48 64 60
|
|
||||||
stencil order = 5
|
|
||||||
RMS precision = 8.7421e-05
|
|
||||||
using double precision FFTs
|
|
||||||
brick FFT buffer size/proc = 237705 184320 40365
|
|
||||||
Memory usage per processor = 757.714 Mbytes
|
|
||||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
|
||||||
TotEng = 157025.0401 KinEng = 172792.6155 Temp = 301.1796
|
|
||||||
PotEng = -15767.5754 E_bond = 28164.9917 E_angle = 117224.0742
|
|
||||||
E_dihed = 61174.8491 E_impro = 3752.0273 E_vdwl = 10108.6324
|
|
||||||
E_coul = 1894235.3907 E_long = -2130427.5409 Press = 9562.2425
|
|
||||||
Volume = 2457390.7959
|
|
||||||
---------------- Step 100 ----- CPU = 36.8336 (sec) ----------------
|
|
||||||
TotEng = -233301.4802 KinEng = 123222.6026 Temp = 214.7785
|
|
||||||
PotEng = -356524.0828 E_bond = 13098.4631 E_angle = 56766.9481
|
|
||||||
E_dihed = 45556.8121 E_impro = 1313.9420 E_vdwl = -40863.8988
|
|
||||||
E_coul = 1705023.3608 E_long = -2137419.7102 Press = -1634.3633
|
|
||||||
Volume = 2522232.7977
|
|
||||||
---------------- Step 200 ----- CPU = 72.2618 (sec) ----------------
|
|
||||||
TotEng = -308340.6857 KinEng = 108944.3257 Temp = 189.8913
|
|
||||||
PotEng = -417285.0114 E_bond = 9579.0680 E_angle = 47373.8383
|
|
||||||
E_dihed = 39847.6180 E_impro = 967.6100 E_vdwl = -23634.8218
|
|
||||||
E_coul = 1646565.2623 E_long = -2137983.5863 Press = -1185.9778
|
|
||||||
Volume = 2554683.5150
|
|
||||||
Loop time of 72.2618 on 1 procs for 200 steps with 256000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 10.1078 (13.9878)
|
|
||||||
Bond time (%) = 29.9182 (41.4025)
|
|
||||||
Kspce time (%) = 7.29844 (10.1)
|
|
||||||
Neigh time (%) = 1.64225 (2.27264)
|
|
||||||
Comm time (%) = 0.614946 (0.850997)
|
|
||||||
Outpt time (%) = 0.00137877 (0.00190803)
|
|
||||||
Other time (%) = 22.6787 (31.3841)
|
|
||||||
|
|
||||||
FFT time (% of Kspce) = 5.23688 (71.7535)
|
|
||||||
FFT Gflps 3d (1d only) = 1.70695 3.00498
|
|
||||||
|
|
||||||
Nlocal: 256000 ave 256000 max 256000 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 161678 ave 161678 max 161678 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 0
|
|
||||||
Ave neighs/atom = 0
|
|
||||||
Ave special neighs/atom = 7.43187
|
|
||||||
Neighbor list builds = 31
|
|
||||||
Dangerous builds = 12
|
|
||||||
@ -1,121 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Rhodopsin model
|
|
||||||
|
|
||||||
newton off
|
|
||||||
package gpu force/neigh 0 1 1
|
|
||||||
|
|
||||||
variable x index 2
|
|
||||||
variable y index 2
|
|
||||||
variable z index 2
|
|
||||||
|
|
||||||
units real
|
|
||||||
neigh_modify delay 5 every 1
|
|
||||||
|
|
||||||
atom_style full
|
|
||||||
bond_style harmonic
|
|
||||||
angle_style charmm
|
|
||||||
dihedral_style charmm
|
|
||||||
improper_style harmonic
|
|
||||||
pair_style lj/charmm/coul/long/gpu 8.0 10.0
|
|
||||||
pair_modify mix arithmetic
|
|
||||||
kspace_style pppm/gpu 1e-4
|
|
||||||
|
|
||||||
read_data data.rhodo
|
|
||||||
4 = max bonds/atom
|
|
||||||
18 = max angles/atom
|
|
||||||
40 = max dihedrals/atom
|
|
||||||
4 = max impropers/atom
|
|
||||||
orthogonal box = (-27.5 -38.5 -36.2676) to (27.5 38.5 36.2645)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
32000 atoms
|
|
||||||
32000 velocities
|
|
||||||
27723 bonds
|
|
||||||
40467 angles
|
|
||||||
56829 dihedrals
|
|
||||||
1034 impropers
|
|
||||||
4 = max # of 1-2 neighbors
|
|
||||||
12 = max # of 1-3 neighbors
|
|
||||||
24 = max # of 1-4 neighbors
|
|
||||||
26 = max # of special neighbors
|
|
||||||
|
|
||||||
replicate $x $y $z
|
|
||||||
replicate 2 $y $z
|
|
||||||
replicate 2 2 $z
|
|
||||||
replicate 2 2 2
|
|
||||||
orthogonal box = (-27.5 -38.5 -36.2676) to (82.5 115.5 108.797)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
256000 atoms
|
|
||||||
221784 bonds
|
|
||||||
323736 angles
|
|
||||||
454632 dihedrals
|
|
||||||
8272 impropers
|
|
||||||
4 = max # of 1-2 neighbors
|
|
||||||
12 = max # of 1-3 neighbors
|
|
||||||
24 = max # of 1-4 neighbors
|
|
||||||
26 = max # of special neighbors
|
|
||||||
|
|
||||||
fix 1 all shake 0.0001 5 0 m 1.0 a 232
|
|
||||||
12936 = # of size 2 clusters
|
|
||||||
29064 = # of size 3 clusters
|
|
||||||
5976 = # of size 4 clusters
|
|
||||||
33864 = # of frozen angles
|
|
||||||
fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
|
|
||||||
|
|
||||||
special_bonds charmm
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
thermo_style multi
|
|
||||||
timestep 2.0
|
|
||||||
|
|
||||||
run 200
|
|
||||||
PPPM initialization ...
|
|
||||||
G vector = 0.245952
|
|
||||||
grid = 48 64 60
|
|
||||||
stencil order = 5
|
|
||||||
RMS precision = 8.7421e-05
|
|
||||||
using double precision FFTs
|
|
||||||
brick FFT buffer size/proc = 68635 46080 17649
|
|
||||||
Memory usage per processor = 249.821 Mbytes
|
|
||||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
|
||||||
TotEng = 157025.0390 KinEng = 172792.6155 Temp = 301.1796
|
|
||||||
PotEng = -15767.5765 E_bond = 28164.9917 E_angle = 117224.0742
|
|
||||||
E_dihed = 61174.8491 E_impro = 3752.0273 E_vdwl = 10108.6324
|
|
||||||
E_coul = 1894235.3896 E_long = -2130427.5409 Press = 9562.2425
|
|
||||||
Volume = 2457390.7959
|
|
||||||
---------------- Step 100 ----- CPU = 12.2605 (sec) ----------------
|
|
||||||
TotEng = -233301.4713 KinEng = 123222.6058 Temp = 214.7785
|
|
||||||
PotEng = -356524.0771 E_bond = 13098.4614 E_angle = 56766.9463
|
|
||||||
E_dihed = 45556.8096 E_impro = 1313.9414 E_vdwl = -40863.8548
|
|
||||||
E_coul = 1705023.3285 E_long = -2137419.7095 Press = -1634.3527
|
|
||||||
Volume = 2522232.7976
|
|
||||||
---------------- Step 200 ----- CPU = 23.7724 (sec) ----------------
|
|
||||||
TotEng = -308340.7251 KinEng = 108941.9220 Temp = 189.8871
|
|
||||||
PotEng = -417282.6471 E_bond = 9579.0415 E_angle = 47373.9551
|
|
||||||
E_dihed = 39847.5174 E_impro = 967.5823 E_vdwl = -23636.2292
|
|
||||||
E_coul = 1646568.9776 E_long = -2137983.4917 Press = -1186.1181
|
|
||||||
Volume = 2554683.4248
|
|
||||||
Loop time of 23.7725 on 4 procs for 200 steps with 256000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 4.55113 (19.1446)
|
|
||||||
Bond time (%) = 7.43137 (31.2604)
|
|
||||||
Kspce time (%) = 3.8699 (16.2789)
|
|
||||||
Neigh time (%) = 0.51208 (2.15409)
|
|
||||||
Comm time (%) = 0.544156 (2.28902)
|
|
||||||
Outpt time (%) = 0.000452995 (0.00190555)
|
|
||||||
Other time (%) = 6.86337 (28.8711)
|
|
||||||
|
|
||||||
FFT time (% of Kspce) = 1.94085 (50.1524)
|
|
||||||
FFT Gflps 3d (1d only) = 4.60577 11.8123
|
|
||||||
|
|
||||||
Nlocal: 64000 ave 64003 max 63997 min
|
|
||||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
||||||
Nghost: 70640.8 ave 70645 max 70636 min
|
|
||||||
Histogram: 1 0 0 0 1 0 1 0 0 1
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 0
|
|
||||||
Ave neighs/atom = 0
|
|
||||||
Ave special neighs/atom = 7.43187
|
|
||||||
Neighbor list builds = 31
|
|
||||||
Dangerous builds = 12
|
|
||||||
@ -1,90 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# This script reproduces stress trajectories from Fig. 1 in
|
|
||||||
# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
|
|
||||||
#
|
|
||||||
# Three thermostatting scenarios are visited: undamped (nodrag),
|
|
||||||
# damped (drag) and Nose-Hoover chain (nhchains).
|
|
||||||
#
|
|
||||||
# The axial and shear stress trajectories are printed to the
|
|
||||||
# file "stress_vs_t.dat". For the damped case, the original figure
|
|
||||||
# seems to be a plot of 2*tau, rather than tau.
|
|
||||||
#
|
|
||||||
# The script also demonstrates how to
|
|
||||||
# orient a crystal along <110>,
|
|
||||||
# and how to use the lj/cubic pair style.
|
|
||||||
|
|
||||||
units lj
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
# Set up FCC lattice with z axis along <110>
|
|
||||||
|
|
||||||
lattice fcc 1.4142136 orient x 0 0 1 orient y 1 -1 0 orient z 1 1 0
|
|
||||||
Lattice spacing in x,y,z = 1.41421 2 2
|
|
||||||
|
|
||||||
region mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice
|
|
||||||
create_box 1 mycell
|
|
||||||
Created orthogonal box = (0 0 0) to (7.07107 10 10)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
mass * 1.0
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 1000 atoms
|
|
||||||
|
|
||||||
# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987
|
|
||||||
|
|
||||||
pair_style lj/cubic
|
|
||||||
pair_coeff * * 1.0 0.8908987
|
|
||||||
|
|
||||||
# Relax box dimensions
|
|
||||||
|
|
||||||
fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz
|
|
||||||
|
|
||||||
min_modify line quadratic
|
|
||||||
minimize 0.0 1.0e-6 10000 100000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.80047 Mbytes
|
|
||||||
Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz
|
|
||||||
0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999
|
|
||||||
100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999
|
|
||||||
134 0 -6.3344257 -6.3344257 -4.4422116e-13 -4.919366e-13 -4.9777247e-13 6.9780266 9.8684199 9.8684199
|
|
||||||
Loop time of 0.082279 on 1 procs for 134 steps with 1000 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = force tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-6.2937539309 -6.33442568056 -6.33442568056
|
|
||||||
Force two-norm initial, final = 3395.29 5.78407e-10
|
|
||||||
Force max component initial, final = 1960.27 3.42777e-10
|
|
||||||
Final line search alpha, max atom move = 1 3.42777e-10
|
|
||||||
Iterations, force evaluations = 134 137
|
|
||||||
|
|
||||||
Pair time (%) = 0.0646594 (78.5855)
|
|
||||||
Neigh time (%) = 0.00100803 (1.22514)
|
|
||||||
Comm time (%) = 0.00203061 (2.46796)
|
|
||||||
Outpt time (%) = 2.09808e-05 (0.0254996)
|
|
||||||
Other time (%) = 0.01456 (17.6959)
|
|
||||||
|
|
||||||
Nlocal: 1000 ave 1000 max 1000 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1724 ave 1724 max 1724 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 21000 ave 21000 max 21000 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 21000
|
|
||||||
Ave neighs/atom = 21
|
|
||||||
Neighbor list builds = 1
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
# Define initial velocity
|
|
||||||
|
|
||||||
velocity all create 0.01 87287 mom yes rot yes dist gaussian
|
|
||||||
write_restart restart.equil
|
|
||||||
|
|
||||||
# Start Run #1
|
|
||||||
|
|
||||||
log log.nodrag
|
|
||||||
@ -1,90 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# This script reproduces stress trajectories from Fig. 1 in
|
|
||||||
# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004)
|
|
||||||
#
|
|
||||||
# Three thermostatting scenarios are visited: undamped (nodrag),
|
|
||||||
# damped (drag) and Nose-Hoover chain (nhchains).
|
|
||||||
#
|
|
||||||
# The axial and shear stress trajectories are printed to the
|
|
||||||
# file "stress_vs_t.dat". For the damped case, the original figure
|
|
||||||
# seems to be a plot of 2*tau, rather than tau.
|
|
||||||
#
|
|
||||||
# The script also demonstrates how to
|
|
||||||
# orient a crystal along <110>,
|
|
||||||
# and how to use the lj/cubic pair style.
|
|
||||||
|
|
||||||
units lj
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
# Set up FCC lattice with z axis along <110>
|
|
||||||
|
|
||||||
lattice fcc 1.4142136 orient x 0 0 1 orient y 1 -1 0 orient z 1 1 0
|
|
||||||
Lattice spacing in x,y,z = 1.41421 2 2
|
|
||||||
|
|
||||||
region mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice
|
|
||||||
create_box 1 mycell
|
|
||||||
Created orthogonal box = (0 0 0) to (7.07107 10 10)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
mass * 1.0
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 1000 atoms
|
|
||||||
|
|
||||||
# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987
|
|
||||||
|
|
||||||
pair_style lj/cubic
|
|
||||||
pair_coeff * * 1.0 0.8908987
|
|
||||||
|
|
||||||
# Relax box dimensions
|
|
||||||
|
|
||||||
fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz
|
|
||||||
|
|
||||||
min_modify line quadratic
|
|
||||||
minimize 0.0 1.0e-6 10000 100000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.77702 Mbytes
|
|
||||||
Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz
|
|
||||||
0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999
|
|
||||||
100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999
|
|
||||||
134 0 -6.3344257 -6.3344257 -4.5540246e-13 -4.9541511e-13 -5.0200254e-13 6.9780266 9.8684199 9.8684199
|
|
||||||
Loop time of 0.0306363 on 4 procs for 134 steps with 1000 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = force tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-6.2937539309 -6.33442568056 -6.33442568056
|
|
||||||
Force two-norm initial, final = 3395.29 5.85569e-10
|
|
||||||
Force max component initial, final = 1960.27 3.45689e-10
|
|
||||||
Final line search alpha, max atom move = 1 3.45689e-10
|
|
||||||
Iterations, force evaluations = 134 137
|
|
||||||
|
|
||||||
Pair time (%) = 0.0165715 (54.0909)
|
|
||||||
Neigh time (%) = 0.000261545 (0.85371)
|
|
||||||
Comm time (%) = 0.00607055 (19.8149)
|
|
||||||
Outpt time (%) = 2.06828e-05 (0.0675108)
|
|
||||||
Other time (%) = 0.00771207 (25.173)
|
|
||||||
|
|
||||||
Nlocal: 250 ave 305 max 205 min
|
|
||||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
|
||||||
Nghost: 829 ave 874 max 774 min
|
|
||||||
Histogram: 1 0 0 0 0 0 2 0 0 1
|
|
||||||
Neighs: 5250 ave 6350 max 4305 min
|
|
||||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 21000
|
|
||||||
Ave neighs/atom = 21
|
|
||||||
Neighbor list builds = 1
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
# Define initial velocity
|
|
||||||
|
|
||||||
velocity all create 0.01 87287 mom yes rot yes dist gaussian
|
|
||||||
write_restart restart.equil
|
|
||||||
|
|
||||||
# Start Run #1
|
|
||||||
|
|
||||||
log log.nodrag
|
|
||||||
@ -1,172 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d indenter simulation
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
boundary p s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
# create geometry
|
|
||||||
|
|
||||||
lattice hex 0.9
|
|
||||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
|
||||||
region box block 0 20 0 10 -0.25 0.25
|
|
||||||
create_box 2 box
|
|
||||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 420 atoms
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
mass 2 1.0
|
|
||||||
|
|
||||||
# LJ potentials
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff * * 1.0 1.0 2.5
|
|
||||||
|
|
||||||
# define groups
|
|
||||||
|
|
||||||
region 1 block INF INF INF 1.25 INF INF
|
|
||||||
group lower region 1
|
|
||||||
60 atoms in group lower
|
|
||||||
group mobile subtract all lower
|
|
||||||
360 atoms in group mobile
|
|
||||||
set group lower type 2
|
|
||||||
60 settings made for type
|
|
||||||
|
|
||||||
# initial velocities
|
|
||||||
|
|
||||||
compute new mobile temp
|
|
||||||
velocity mobile create 0.2 482748 temp new
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 lower setforce 0.0 0.0 0.0
|
|
||||||
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
|
|
||||||
|
|
||||||
# run with indenter
|
|
||||||
|
|
||||||
timestep 0.003
|
|
||||||
variable k equal 1000.0/xlat
|
|
||||||
variable y equal "13.0*ylat - step*dt*0.02*ylat"
|
|
||||||
|
|
||||||
fix 4 all indent $k sphere 10 v_y 0 5.0
|
|
||||||
fix 4 all indent 882.8492869 sphere 10 v_y 0 5.0
|
|
||||||
fix 5 all enforce2d
|
|
||||||
|
|
||||||
thermo 1000
|
|
||||||
thermo_modify temp new
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
dump 1 all atom 250 dump.indent
|
|
||||||
run 30000
|
|
||||||
Memory usage per processor = 2.05409 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898
|
|
||||||
1000 0.11974254 -3.0876892 0 -2.9853378 -0.037066341 440.70336
|
|
||||||
2000 0.12086797 -3.0886512 0 -2.9853378 -0.39890862 444.27124
|
|
||||||
3000 0.11671309 -3.0840074 0 -2.9842455 -0.34866631 442.86992
|
|
||||||
4000 0.12339115 -3.1000529 0 -2.9945828 -0.049706317 438.90862
|
|
||||||
5000 0.10860594 -3.0866045 0 -2.9937722 -0.47982999 443.91419
|
|
||||||
6000 0.11839788 -3.0929689 0 -2.9917669 -0.033460572 442.61903
|
|
||||||
7000 0.12194527 -3.0835584 0 -2.9793242 -0.13984271 443.27826
|
|
||||||
8000 0.11671309 -3.0862884 0 -2.9865265 0.073966694 441.62891
|
|
||||||
9000 0.12449823 -3.0880806 0 -2.9816643 0.286535 439.19731
|
|
||||||
10000 0.12475263 -3.0830722 0 -2.9764384 0.38108754 440.41873
|
|
||||||
11000 0.11198118 -3.0743549 0 -2.9786377 0.67596956 438.41816
|
|
||||||
12000 0.10823034 -3.0621355 0 -2.9696244 0.6649774 441.05346
|
|
||||||
13000 0.11942981 -3.0579575 0 -2.9558734 1.0886185 437.64369
|
|
||||||
14000 0.12310404 -3.051382 0 -2.9461573 0.8709419 445.45575
|
|
||||||
15000 0.11148461 -3.0402208 0 -2.944928 1.0042519 451.82353
|
|
||||||
16000 0.12322343 -3.0415521 0 -2.9362254 0.75832833 456.81935
|
|
||||||
17000 0.12311138 -3.0300343 0 -2.9248034 1.0485025 452.83229
|
|
||||||
18000 0.12062553 -3.0261658 0 -2.9230597 1.3986216 451.63454
|
|
||||||
19000 0.11959722 -3.01431 0 -2.9120828 1.3963118 457.84103
|
|
||||||
20000 0.1223325 -3.001585 0 -2.8970199 1.1239303 470.04007
|
|
||||||
21000 0.12083113 -3.0284422 0 -2.9251604 0.76695976 472.84172
|
|
||||||
22000 0.12468602 -3.0235245 0 -2.9169477 0.63519991 474.9289
|
|
||||||
23000 0.1121845 -3.033121 0 -2.93723 0.50655931 470.8489
|
|
||||||
24000 0.12205846 -3.0311794 0 -2.9268485 0.86936481 470.95605
|
|
||||||
25000 0.11671309 -3.0309847 0 -2.9312228 0.79942435 469.32518
|
|
||||||
26000 0.11557645 -3.0148577 0 -2.9160673 1.1178134 474.47516
|
|
||||||
27000 0.10570593 -3.0092032 0 -2.9188498 1.16049 472.48381
|
|
||||||
28000 0.11149859 -3.0023437 0 -2.907039 1.3034926 476.52895
|
|
||||||
29000 0.12150147 -2.9856999 0 -2.8818451 1.576077 476.13435
|
|
||||||
30000 0.11570444 -2.9624626 0 -2.8635628 1.5924214 479.30483
|
|
||||||
Loop time of 2.37765 on 1 procs for 30000 steps with 420 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.74991 (73.5984)
|
|
||||||
Neigh time (%) = 0.0673277 (2.83169)
|
|
||||||
Comm time (%) = 0.0314863 (1.32426)
|
|
||||||
Outpt time (%) = 0.041635 (1.7511)
|
|
||||||
Other time (%) = 0.487288 (20.4945)
|
|
||||||
|
|
||||||
Nlocal: 420 ave 420 max 420 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 110 ave 110 max 110 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 3711 ave 3711 max 3711 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 3711
|
|
||||||
Ave neighs/atom = 8.83571
|
|
||||||
Neighbor list builds = 621
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
# run without indenter
|
|
||||||
|
|
||||||
unfix 4
|
|
||||||
run 30000
|
|
||||||
Memory usage per processor = 2.05417 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
30000 0.11570444 -2.9624626 0 -2.8635628 1.5928299 479.18192
|
|
||||||
31000 0.11127312 -3.0236091 0 -2.928497 -0.42641663 488.03115
|
|
||||||
32000 0.11671309 -3.0403133 0 -2.9405514 -0.61477383 482.6357
|
|
||||||
33000 0.1064338 -3.0543214 0 -2.9633459 0.05053527 477.25528
|
|
||||||
34000 0.11379897 -3.0605823 0 -2.9633112 -0.35440488 480.63527
|
|
||||||
35000 0.11347154 -3.0266072 0 -2.929616 -0.63550997 492.44164
|
|
||||||
36000 0.11559268 -3.0426571 0 -2.9438529 0.10866887 480.22106
|
|
||||||
37000 0.11536103 -3.0427298 0 -2.9441236 -0.22501835 487.22831
|
|
||||||
38000 0.11408836 -3.0413739 0 -2.9438555 -0.43474089 483.01876
|
|
||||||
39000 0.12197337 -3.0486194 0 -2.9443612 0.00099966915 482.72141
|
|
||||||
40000 0.10928369 -3.037574 0 -2.9441625 -0.16523601 481.54733
|
|
||||||
41000 0.11891319 -3.0458468 0 -2.9442043 -0.41056942 485.92683
|
|
||||||
42000 0.11869627 -3.0456605 0 -2.9442035 -0.039105165 481.87338
|
|
||||||
43000 0.12196802 -3.0483028 0 -2.9440492 -0.36036 485.66289
|
|
||||||
44000 0.11136469 -3.0393148 0 -2.9441245 -0.45635454 484.16586
|
|
||||||
45000 0.1143683 -3.0421148 0 -2.9443571 -0.060706621 486.97264
|
|
||||||
46000 0.1066384 -3.035115 0 -2.9439646 -0.25781902 481.22702
|
|
||||||
47000 0.11688473 -3.0440763 0 -2.9441677 -0.28936877 481.73579
|
|
||||||
48000 0.11710026 -3.0545023 0 -2.9544095 -0.039191015 480.77901
|
|
||||||
49000 0.11164285 -3.0497188 0 -2.9542907 -0.16529304 481.95614
|
|
||||||
50000 0.11585744 -3.0417673 0 -2.9427368 -0.23962959 483.62182
|
|
||||||
51000 0.12149422 -3.0465877 0 -2.942739 -0.20755029 481.20963
|
|
||||||
52000 0.11812513 -3.0435892 0 -2.9426203 -0.32437686 485.36167
|
|
||||||
53000 0.1124516 -3.03874 0 -2.9426207 -0.23019183 484.21046
|
|
||||||
54000 0.1144055 -3.040525 0 -2.9427355 -0.16004524 483.89709
|
|
||||||
55000 0.11932966 -3.0447354 0 -2.9427369 -0.30835161 484.4687
|
|
||||||
56000 0.1217659 -3.0468199 0 -2.942739 -0.23163285 482.61402
|
|
||||||
57000 0.11522266 -3.0516101 0 -2.9531222 -0.17640213 484.37016
|
|
||||||
58000 0.11424257 -3.0506964 0 -2.9530462 -0.24886576 481.40236
|
|
||||||
59000 0.11626176 -3.0423269 0 -2.9429508 -0.3377255 484.34589
|
|
||||||
60000 0.11322673 -3.0398445 0 -2.9430626 -0.0027517474 481.19045
|
|
||||||
Loop time of 2.15946 on 1 procs for 30000 steps with 420 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.73037 (80.1299)
|
|
||||||
Neigh time (%) = 0.067282 (3.11568)
|
|
||||||
Comm time (%) = 0.0314145 (1.45474)
|
|
||||||
Outpt time (%) = 0.039238 (1.81703)
|
|
||||||
Other time (%) = 0.291153 (13.4827)
|
|
||||||
|
|
||||||
Nlocal: 420 ave 420 max 420 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 108 ave 108 max 108 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 3581 ave 3581 max 3581 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 3581
|
|
||||||
Ave neighs/atom = 8.52619
|
|
||||||
Neighbor list builds = 627
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,172 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d indenter simulation
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
boundary p s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
# create geometry
|
|
||||||
|
|
||||||
lattice hex 0.9
|
|
||||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
|
||||||
region box block 0 20 0 10 -0.25 0.25
|
|
||||||
create_box 2 box
|
|
||||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 420 atoms
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
mass 2 1.0
|
|
||||||
|
|
||||||
# LJ potentials
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff * * 1.0 1.0 2.5
|
|
||||||
|
|
||||||
# define groups
|
|
||||||
|
|
||||||
region 1 block INF INF INF 1.25 INF INF
|
|
||||||
group lower region 1
|
|
||||||
60 atoms in group lower
|
|
||||||
group mobile subtract all lower
|
|
||||||
360 atoms in group mobile
|
|
||||||
set group lower type 2
|
|
||||||
60 settings made for type
|
|
||||||
|
|
||||||
# initial velocities
|
|
||||||
|
|
||||||
compute new mobile temp
|
|
||||||
velocity mobile create 0.2 482748 temp new
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 lower setforce 0.0 0.0 0.0
|
|
||||||
fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0
|
|
||||||
|
|
||||||
# run with indenter
|
|
||||||
|
|
||||||
timestep 0.003
|
|
||||||
variable k equal 1000.0/xlat
|
|
||||||
variable y equal "13.0*ylat - step*dt*0.02*ylat"
|
|
||||||
|
|
||||||
fix 4 all indent $k sphere 10 v_y 0 5.0
|
|
||||||
fix 4 all indent 882.8492869 sphere 10 v_y 0 5.0
|
|
||||||
fix 5 all enforce2d
|
|
||||||
|
|
||||||
thermo 1000
|
|
||||||
thermo_modify temp new
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
dump 1 all atom 250 dump.indent
|
|
||||||
run 30000
|
|
||||||
Memory usage per processor = 2.06073 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 0.2 -3.1727576 0 -3.0018052 -1.4364576 444.44898
|
|
||||||
1000 0.11573595 -3.0964873 0 -2.9975606 -0.20452577 441.75296
|
|
||||||
2000 0.11519605 -3.0960246 0 -2.9975594 -0.38140765 442.24623
|
|
||||||
3000 0.11367906 -3.0839597 0 -2.9867912 -0.42587846 444.50683
|
|
||||||
4000 0.11618844 -3.0860897 0 -2.9867762 -0.041588892 439.76178
|
|
||||||
5000 0.11327789 -3.0848614 0 -2.9880358 -0.48908114 446.10767
|
|
||||||
6000 0.12058424 -3.0869438 0 -2.983873 0.011479332 440.48452
|
|
||||||
7000 0.11772522 -3.0833477 0 -2.9827207 -0.090395475 442.48351
|
|
||||||
8000 0.12533514 -3.0970033 0 -2.9898715 0.13265726 441.15042
|
|
||||||
9000 0.1198683 -3.0867062 0 -2.9842473 0.340532 439.38624
|
|
||||||
10000 0.12234014 -3.0835007 0 -2.9789291 0.28405153 441.85872
|
|
||||||
11000 0.11082436 -3.0754796 0 -2.9807511 0.62206175 441.23576
|
|
||||||
12000 0.10842719 -3.0646379 0 -2.9719584 0.65396032 442.56232
|
|
||||||
13000 0.11686417 -3.0600388 0 -2.9601477 1.0043055 438.41699
|
|
||||||
14000 0.12557378 -3.0570017 0 -2.949666 0.85725525 442.01753
|
|
||||||
15000 0.11934084 -3.0498848 0 -2.9478768 1.039414 451.6596
|
|
||||||
16000 0.12576913 -3.045218 0 -2.9377154 1.3482054 441.18584
|
|
||||||
17000 0.11546547 -3.0348364 0 -2.9361409 1.6321324 439.40029
|
|
||||||
18000 0.12148737 -3.0221156 0 -2.9182728 1.6092057 449.17017
|
|
||||||
19000 0.11883764 -3.0036776 0 -2.9020997 1.5204069 447.04095
|
|
||||||
20000 0.1116568 -3.0038165 0 -2.9083766 1.4080056 461.66692
|
|
||||||
21000 0.11344555 -2.9898881 0 -2.8929192 1.134675 473.88035
|
|
||||||
22000 0.11948255 -3.0240618 0 -2.9219327 0.8071654 473.3811
|
|
||||||
23000 0.1167118 -3.012886 0 -2.9131252 1.1366688 470.07014
|
|
||||||
24000 0.1139144 -3.0145927 0 -2.9172231 0.75037492 475.10421
|
|
||||||
25000 0.11524573 -3.0017351 0 -2.9032274 1.056555 470.50461
|
|
||||||
26000 0.11964798 -3.0134647 0 -2.9111942 1.4494695 466.24739
|
|
||||||
27000 0.12346176 -3.0083111 0 -2.9027807 1.5494444 469.95245
|
|
||||||
28000 0.12260647 -2.9956772 0 -2.8908779 1.7319832 470.55197
|
|
||||||
29000 0.12231691 -2.9866104 0 -2.8820586 1.9114487 468.06771
|
|
||||||
30000 0.1134125 -2.9719856 0 -2.8750449 1.735366 474.78395
|
|
||||||
Loop time of 1.0663 on 4 procs for 30000 steps with 420 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.451498 (42.3424)
|
|
||||||
Neigh time (%) = 0.0176335 (1.6537)
|
|
||||||
Comm time (%) = 0.308133 (28.8973)
|
|
||||||
Outpt time (%) = 0.0310341 (2.91044)
|
|
||||||
Other time (%) = 0.258004 (24.1961)
|
|
||||||
|
|
||||||
Nlocal: 105 ave 116 max 91 min
|
|
||||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
|
||||||
Nghost: 94 ave 100 max 86 min
|
|
||||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
|
||||||
Neighs: 925.75 ave 1100 max 749 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
|
||||||
|
|
||||||
Total # of neighbors = 3703
|
|
||||||
Ave neighs/atom = 8.81667
|
|
||||||
Neighbor list builds = 611
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
# run without indenter
|
|
||||||
|
|
||||||
unfix 4
|
|
||||||
run 30000
|
|
||||||
Memory usage per processor = 2.06079 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
30000 0.1134125 -2.9719856 0 -2.8750449 1.7378746 474.09862
|
|
||||||
31000 0.11671309 -3.0217195 0 -2.9219576 -0.50572599 490.27459
|
|
||||||
32000 0.11261625 -2.9897143 0 -2.8934542 -0.70997911 493.98951
|
|
||||||
33000 0.11498233 -3.0201655 0 -2.921883 0.38808051 478.58058
|
|
||||||
34000 0.11444975 -3.0198659 0 -2.9220386 0.14411722 480.00811
|
|
||||||
35000 0.11671309 -3.0101633 0 -2.9104013 -0.31038903 489.29194
|
|
||||||
36000 0.11832748 -3.033948 0 -2.9328062 0.28268025 485.97741
|
|
||||||
37000 0.12386678 -3.0497535 0 -2.9438769 -0.096409691 481.17214
|
|
||||||
38000 0.10970544 -3.0368866 0 -2.9431146 -0.57192593 488.84185
|
|
||||||
39000 0.11752117 -3.0438396 0 -2.9433869 -0.13110937 481.57511
|
|
||||||
40000 0.1278535 -3.0527156 0 -2.9434313 -0.020633536 480.95061
|
|
||||||
41000 0.11847117 -3.0444569 0 -2.9431922 -0.32009068 483.3596
|
|
||||||
42000 0.10998018 -3.0371983 0 -2.9431914 -0.11913829 485.08859
|
|
||||||
43000 0.12322652 -3.0486827 0 -2.9433534 -0.018180953 480.95501
|
|
||||||
44000 0.1165669 -3.0437041 0 -2.9440672 -0.22685911 483.00453
|
|
||||||
45000 0.12003564 -3.046557 0 -2.9439551 -0.24287632 485.55689
|
|
||||||
46000 0.11627326 -3.0433775 0 -2.9439916 0.0072953137 481.95676
|
|
||||||
47000 0.12002477 -3.0467416 0 -2.944149 -0.33751499 484.3466
|
|
||||||
48000 0.11111324 -3.0390436 0 -2.9440683 -0.077328891 479.23853
|
|
||||||
49000 0.12033918 -3.0470467 0 -2.9441854 -0.092900033 482.77182
|
|
||||||
50000 0.12148513 -3.0361756 0 -2.9323348 -0.29588104 483.00856
|
|
||||||
51000 0.11671309 -3.044055 0 -2.9442931 -0.15159 481.04897
|
|
||||||
52000 0.12315525 -3.0496811 0 -2.9444127 -0.18861076 484.19046
|
|
||||||
53000 0.11997084 -3.0468807 0 -2.9443342 -0.28251306 484.17158
|
|
||||||
54000 0.1213341 -3.0480047 0 -2.9442929 -0.35292761 488.50849
|
|
||||||
55000 0.11788218 -3.045133 0 -2.9443718 -0.18025658 482.13662
|
|
||||||
56000 0.12296487 -3.049555 0 -2.9444493 -0.139658 483.25481
|
|
||||||
57000 0.11729933 -3.0447115 0 -2.9444485 -0.24740079 482.47832
|
|
||||||
58000 0.11901212 -3.0460985 0 -2.9443714 -0.2523838 484.38143
|
|
||||||
59000 0.11452134 -3.0424137 0 -2.9445252 -0.13008427 481.35053
|
|
||||||
60000 0.1121022 -3.0402301 0 -2.9444094 -0.21943641 488.19161
|
|
||||||
Loop time of 0.960824 on 4 procs for 30000 steps with 420 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.445671 (46.3843)
|
|
||||||
Neigh time (%) = 0.0183511 (1.90994)
|
|
||||||
Comm time (%) = 0.31143 (32.4128)
|
|
||||||
Outpt time (%) = 0.030867 (3.21255)
|
|
||||||
Other time (%) = 0.154504 (16.0804)
|
|
||||||
|
|
||||||
Nlocal: 105 ave 115 max 90 min
|
|
||||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
||||||
Nghost: 91.25 ave 98 max 83 min
|
|
||||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
|
||||||
Neighs: 895.25 ave 1042 max 713 min
|
|
||||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
|
||||||
|
|
||||||
Total # of neighbors = 3581
|
|
||||||
Ave neighs/atom = 8.52619
|
|
||||||
Neighbor list builds = 633
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,404 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d indenter simulation with minimization instead of dynamics
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
boundary p s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
# create geometry
|
|
||||||
|
|
||||||
lattice hex 0.9
|
|
||||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
|
||||||
region box block 0 20 0 10 -0.25 0.25
|
|
||||||
create_box 2 box
|
|
||||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 420 atoms
|
|
||||||
|
|
||||||
mass * 1.0
|
|
||||||
|
|
||||||
# LJ potentials
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff * * 1.0 1.0 2.5
|
|
||||||
|
|
||||||
# define groups
|
|
||||||
|
|
||||||
region 1 block INF INF INF 1.25 INF INF
|
|
||||||
group lower region 1
|
|
||||||
60 atoms in group lower
|
|
||||||
group mobile subtract all lower
|
|
||||||
360 atoms in group mobile
|
|
||||||
set group lower type 2
|
|
||||||
60 settings made for type
|
|
||||||
|
|
||||||
# initial velocities
|
|
||||||
|
|
||||||
fix 2 lower setforce 0.0 0.0 0.0
|
|
||||||
|
|
||||||
# indenter
|
|
||||||
|
|
||||||
fix 5 all enforce2d
|
|
||||||
|
|
||||||
# minimize with indenter
|
|
||||||
|
|
||||||
thermo 10
|
|
||||||
|
|
||||||
dump 1 all atom 10 dump.indent
|
|
||||||
dump_modify 1 scale no
|
|
||||||
|
|
||||||
minimize 1.0e-6 1.0e-6 1000 1000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.74073 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
|
|
||||||
10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
|
|
||||||
20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
|
|
||||||
30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
|
|
||||||
40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
|
|
||||||
50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
|
|
||||||
60 0 -3.1906458 0 -3.1906458 -0.78391531 435.53833
|
|
||||||
70 0 -3.190782 0 -3.190782 -0.75177925 435.53833
|
|
||||||
74 0 -3.1908431 0 -3.1908431 -0.73891705 435.53833
|
|
||||||
Loop time of 0.0452979 on 1 procs for 74 steps with 420 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-3.17275755126 -3.19084058073 -3.19084306284
|
|
||||||
Force two-norm initial, final = 6.74302 0.560627
|
|
||||||
Force max component initial, final = 1.46877 0.0659033
|
|
||||||
Final line search alpha, max atom move = 0.00643442 0.00042405
|
|
||||||
Iterations, force evaluations = 74 411
|
|
||||||
|
|
||||||
Pair time (%) = 0.0378823 (83.6294)
|
|
||||||
Neigh time (%) = 0.0004251 (0.938456)
|
|
||||||
Comm time (%) = 0.00039506 (0.872137)
|
|
||||||
Outpt time (%) = 0.0027256 (6.01706)
|
|
||||||
Other time (%) = 0.00386977 (8.54295)
|
|
||||||
|
|
||||||
Nlocal: 420 ave 420 max 420 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 95 ave 95 max 95 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 3580 ave 3580 max 3580 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 3580
|
|
||||||
Ave neighs/atom = 8.52381
|
|
||||||
Neighbor list builds = 4
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
variable k equal 5000.0/xlat
|
|
||||||
variable k1 equal 1000.0/xlat
|
|
||||||
|
|
||||||
fix 4 all indent $k sphere 10 13.0 0 6.0
|
|
||||||
fix 4 all indent 4414.246435 sphere 10 13.0 0 6.0
|
|
||||||
fix_modify 4 energy yes
|
|
||||||
minimize 1.0e-6 1.0e-6 1000 1000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.74073 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
74 0 -3.1908431 0 -2.0624129 -0.73821499 435.95254
|
|
||||||
80 0 -3.1521235 0 -3.1418193 -0.2610823 435.95258
|
|
||||||
90 0 -3.172501 0 -3.1715058 -0.36505563 436.10565
|
|
||||||
100 0 -3.1770944 0 -3.1759303 -0.36789247 436.07336
|
|
||||||
110 0 -3.179003 0 -3.1778726 -0.34166118 435.98826
|
|
||||||
120 0 -3.1801576 0 -3.1792109 -0.29566094 435.68693
|
|
||||||
130 0 -3.1806637 0 -3.1798826 -0.25109465 435.29031
|
|
||||||
140 0 -3.1811622 0 -3.180374 -0.18867263 434.93784
|
|
||||||
150 0 -3.1811721 0 -3.1804507 -0.17763419 433.08677
|
|
||||||
156 0 -3.1811921 0 -3.1804771 -0.17272768 433.95891
|
|
||||||
Loop time of 0.050761 on 1 procs for 82 steps with 420 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-2.06241291014 -3.18047400548 -3.18047707458
|
|
||||||
Force two-norm initial, final = 1731.02 0.522006
|
|
||||||
Force max component initial, final = 1265.65 0.163418
|
|
||||||
Final line search alpha, max atom move = 0.00298294 0.000487467
|
|
||||||
Iterations, force evaluations = 82 418
|
|
||||||
|
|
||||||
Pair time (%) = 0.0383368 (75.5241)
|
|
||||||
Neigh time (%) = 0.00255942 (5.04211)
|
|
||||||
Comm time (%) = 0.000461578 (0.909317)
|
|
||||||
Outpt time (%) = 0.00308037 (6.06838)
|
|
||||||
Other time (%) = 0.00632286 (12.4561)
|
|
||||||
|
|
||||||
Nlocal: 420 ave 420 max 420 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 95 ave 95 max 95 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 3590 ave 3590 max 3590 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 3590
|
|
||||||
Ave neighs/atom = 8.54762
|
|
||||||
Neighbor list builds = 24
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
fix 4 all indent ${k1} sphere 10 12.5 0 6.0
|
|
||||||
fix 4 all indent 882.8492869 sphere 10 12.5 0 6.0
|
|
||||||
fix_modify 4 energy yes
|
|
||||||
minimize 1.0e-6 1.0e-6 1000 1000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.74073 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
156 0 -3.1811921 0 -0.18185886 -0.17245392 434.6478
|
|
||||||
160 0 -3.0132059 0 -2.1460246 1.2550302 434.64724
|
|
||||||
170 0 -3.0137792 0 -2.9636783 1.6528322 434.64063
|
|
||||||
180 0 -3.0743259 0 -3.0588429 1.3080533 434.60386
|
|
||||||
190 0 -3.0950888 0 -3.0847726 1.180783 434.74413
|
|
||||||
200 0 -3.1004681 0 -3.0919512 1.1557783 434.83863
|
|
||||||
210 0 -3.1023546 0 -3.0946252 1.2001339 432.54115
|
|
||||||
220 0 -3.1026809 0 -3.0951731 1.2181969 432.54115
|
|
||||||
230 0 -3.1038605 0 -3.0963027 1.2945176 431.63227
|
|
||||||
240 0 -3.1039956 0 -3.0965499 1.310294 431.25237
|
|
||||||
250 0 -3.1041599 0 -3.0968021 1.3296476 432.71979
|
|
||||||
251 0 -3.1041297 0 -3.0968045 1.3346958 431.22872
|
|
||||||
Loop time of 0.0553658 on 1 procs for 95 steps with 420 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-0.181858864004 -3.09680212193 -3.09680447766
|
|
||||||
Force two-norm initial, final = 1765.16 0.902559
|
|
||||||
Force max component initial, final = 924.657 0.24895
|
|
||||||
Final line search alpha, max atom move = 0.00129143 0.0003215
|
|
||||||
Iterations, force evaluations = 95 443
|
|
||||||
|
|
||||||
Pair time (%) = 0.0411718 (74.3632)
|
|
||||||
Neigh time (%) = 0.00282073 (5.09472)
|
|
||||||
Comm time (%) = 0.000554085 (1.00077)
|
|
||||||
Outpt time (%) = 0.0038321 (6.92142)
|
|
||||||
Other time (%) = 0.00698709 (12.6199)
|
|
||||||
|
|
||||||
Nlocal: 420 ave 420 max 420 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 107 ave 107 max 107 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 3652 ave 3652 max 3652 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 3652
|
|
||||||
Ave neighs/atom = 8.69524
|
|
||||||
Neighbor list builds = 26
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
fix 4 all indent ${k1} sphere 10 12.0 0 6.0
|
|
||||||
fix 4 all indent 882.8492869 sphere 10 12.0 0 6.0
|
|
||||||
fix_modify 4 energy yes
|
|
||||||
minimize 1.0e-6 1.0e-6 1000 1000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.74073 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
251 0 -3.1041297 0 2.0179509 1.3331076 431.74246
|
|
||||||
260 0 -2.4519149 0 -2.2477274 6.6083811 432.289
|
|
||||||
270 0 -2.8311972 0 -2.7410091 4.0667972 439.44435
|
|
||||||
280 0 -2.9064388 0 -2.8740571 3.5711821 443.61256
|
|
||||||
290 0 -2.9442479 0 -2.9277565 3.2265202 448.51793
|
|
||||||
300 0 -2.9590906 0 -2.9459633 3.1004821 452.45083
|
|
||||||
310 0 -2.9633194 0 -2.9509764 3.0506152 453.58916
|
|
||||||
320 0 -2.9656103 0 -2.9548573 3.0261904 453.95834
|
|
||||||
328 0 -2.9669235 0 -2.9563046 3.008729 453.95834
|
|
||||||
Loop time of 0.0352268 on 1 procs for 77 steps with 420 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
2.0179508962 -2.95630432347 -2.95630458026
|
|
||||||
Force two-norm initial, final = 2330.77 8.17726
|
|
||||||
Force max component initial, final = 1037.35 1.89183
|
|
||||||
Final line search alpha, max atom move = 1.61036e-06 3.04651e-06
|
|
||||||
Iterations, force evaluations = 77 268
|
|
||||||
|
|
||||||
Pair time (%) = 0.0257685 (73.1503)
|
|
||||||
Neigh time (%) = 0.00191307 (5.43072)
|
|
||||||
Comm time (%) = 0.000335932 (0.953625)
|
|
||||||
Outpt time (%) = 0.00268078 (7.61005)
|
|
||||||
Other time (%) = 0.00452852 (12.8553)
|
|
||||||
|
|
||||||
Nlocal: 420 ave 420 max 420 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 111 ave 111 max 111 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 3865 ave 3865 max 3865 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 3865
|
|
||||||
Ave neighs/atom = 9.20238
|
|
||||||
Neighbor list builds = 17
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
fix 4 all indent ${k1} sphere 10 11.4 0 6.0
|
|
||||||
fix 4 all indent 882.8492869 sphere 10 11.4 0 6.0
|
|
||||||
fix_modify 4 energy yes
|
|
||||||
minimize 1.0e-6 1.0e-6 1000 1000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.74073 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
328 0 -2.9669235 0 7.5568154 3.0093541 453.86405
|
|
||||||
330 0 -2.7876408 0 4.0929345 4.3904808 453.51058
|
|
||||||
340 0 -2.2554147 0 -1.8086972 8.9255431 452.26883
|
|
||||||
350 0 -2.5599367 0 -2.4765088 7.0889392 454.95321
|
|
||||||
360 0 -2.708787 0 -2.6627879 6.0591926 454.89369
|
|
||||||
370 0 -2.751066 0 -2.7115599 5.7322256 455.39303
|
|
||||||
380 0 -2.7670072 0 -2.732598 5.5174796 457.45078
|
|
||||||
390 0 -2.7837505 0 -2.7575583 5.287488 460.89613
|
|
||||||
400 0 -2.8496447 0 -2.8327475 4.6744698 465.68651
|
|
||||||
410 0 -2.8950235 0 -2.8846868 4.3330565 466.43586
|
|
||||||
420 0 -2.931656 0 -2.9211571 4.012274 467.72774
|
|
||||||
430 0 -2.9439208 0 -2.9333319 3.879408 468.74511
|
|
||||||
440 0 -2.9490042 0 -2.9392223 3.7981242 469.94173
|
|
||||||
450 0 -2.9671462 0 -2.9593828 3.5669612 473.90143
|
|
||||||
460 0 -2.9790249 0 -2.9714639 3.4729198 475.09937
|
|
||||||
470 0 -2.9841414 0 -2.9765515 3.4091179 476.63384
|
|
||||||
480 0 -2.9908553 0 -2.9840059 3.3524674 477.60218
|
|
||||||
490 0 -2.9932915 0 -2.9866901 3.2209929 480.5305
|
|
||||||
500 0 -2.9943854 0 -2.9875383 3.1955071 480.5305
|
|
||||||
510 0 -2.9952148 0 -2.9880037 3.1698354 480.5305
|
|
||||||
517 0 -2.9952859 0 -2.9880707 3.1663812 480.5305
|
|
||||||
Loop time of 0.0913372 on 1 procs for 189 steps with 420 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
7.55681544322 -2.98806903 -2.98807070853
|
|
||||||
Force two-norm initial, final = 3597.73 1.65251
|
|
||||||
Force max component initial, final = 1510.6 0.260453
|
|
||||||
Final line search alpha, max atom move = 0.000217837 5.67363e-05
|
|
||||||
Iterations, force evaluations = 189 705
|
|
||||||
|
|
||||||
Pair time (%) = 0.0679402 (74.384)
|
|
||||||
Neigh time (%) = 0.0040462 (4.42996)
|
|
||||||
Comm time (%) = 0.00089097 (0.975474)
|
|
||||||
Outpt time (%) = 0.0072484 (7.93587)
|
|
||||||
Other time (%) = 0.0112114 (12.2747)
|
|
||||||
|
|
||||||
Nlocal: 420 ave 420 max 420 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 115 ave 115 max 115 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 3735 ave 3735 max 3735 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 3735
|
|
||||||
Ave neighs/atom = 8.89286
|
|
||||||
Neighbor list builds = 35
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
fix 4 all indent ${k1} sphere 10 11.2 0 6.0
|
|
||||||
fix 4 all indent 882.8492869 sphere 10 11.2 0 6.0
|
|
||||||
fix_modify 4 energy yes
|
|
||||||
minimize 1.0e-6 1.0e-6 1000 1000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.74082 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
517 0 -2.9952859 0 -2.4853146 3.1725652 479.59385
|
|
||||||
520 0 -2.9198 0 -2.7938547 3.8651798 479.59991
|
|
||||||
530 0 -2.914821 0 -2.8819122 4.0567315 479.50228
|
|
||||||
540 0 -2.9117576 0 -2.8945547 4.1585549 479.05261
|
|
||||||
550 0 -2.9145342 0 -2.8968377 4.1285617 479.54524
|
|
||||||
560 0 -2.9216524 0 -2.9064011 4.094412 479.31375
|
|
||||||
570 0 -2.932897 0 -2.9173028 4.0230624 479.29658
|
|
||||||
580 0 -2.9354268 0 -2.920867 4.0170383 478.94399
|
|
||||||
590 0 -2.937095 0 -2.9221659 4.0054303 479.27795
|
|
||||||
600 0 -2.9380766 0 -2.923016 4.001867 479.8173
|
|
||||||
610 0 -2.9388105 0 -2.9239198 4.0019078 480.98557
|
|
||||||
620 0 -2.9388078 0 -2.9241639 3.9989421 481.07316
|
|
||||||
630 0 -2.9389523 0 -2.9243365 4.0118887 479.60846
|
|
||||||
640 0 -2.9389486 0 -2.9244942 3.9965251 481.89847
|
|
||||||
647 0 -2.9390355 0 -2.9245617 4.0040398 480.57245
|
|
||||||
Loop time of 0.0892859 on 1 procs for 130 steps with 420 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-2.48531461147 -2.92455912822 -2.92456171264
|
|
||||||
Force two-norm initial, final = 487.558 0.783854
|
|
||||||
Force max component initial, final = 232.369 0.142477
|
|
||||||
Final line search alpha, max atom move = 0.000879757 0.000125345
|
|
||||||
Iterations, force evaluations = 130 703
|
|
||||||
|
|
||||||
Pair time (%) = 0.068279 (76.4724)
|
|
||||||
Neigh time (%) = 0.00469089 (5.25378)
|
|
||||||
Comm time (%) = 0.000895262 (1.00269)
|
|
||||||
Outpt time (%) = 0.00496078 (5.55606)
|
|
||||||
Other time (%) = 0.0104599 (11.7151)
|
|
||||||
|
|
||||||
Nlocal: 420 ave 420 max 420 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 114 ave 114 max 114 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 3922 ave 3922 max 3922 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 3922
|
|
||||||
Ave neighs/atom = 9.3381
|
|
||||||
Neighbor list builds = 41
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
fix 4 all indent ${k1} sphere 10 11.0 0 6.0
|
|
||||||
fix 4 all indent 882.8492869 sphere 10 11.0 0 6.0
|
|
||||||
fix_modify 4 energy yes
|
|
||||||
minimize 1.0e-6 1.0e-6 1000 1000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.74082 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
647 0 -2.9390355 0 -2.2881675 4.004627 480.50198
|
|
||||||
650 0 -2.8179859 0 -2.6482515 5.0256592 480.50335
|
|
||||||
660 0 -2.816781 0 -2.7646371 5.2249994 480.47728
|
|
||||||
670 0 -2.8136395 0 -2.7841907 5.3222105 479.85834
|
|
||||||
680 0 -2.8198172 0 -2.790435 5.2808396 480.19766
|
|
||||||
690 0 -2.8223412 0 -2.7932491 5.3024888 478.66784
|
|
||||||
700 0 -2.822621 0 -2.7942434 5.296465 479.60866
|
|
||||||
710 0 -2.8227778 0 -2.7959249 5.3042755 479.89149
|
|
||||||
720 0 -2.8247184 0 -2.8014216 5.2239378 485.98615
|
|
||||||
730 0 -2.8282652 0 -2.8044889 5.1538112 487.69349
|
|
||||||
740 0 -2.8300796 0 -2.8088105 5.0797415 490.56397
|
|
||||||
750 0 -2.8330076 0 -2.8115118 5.0273392 490.56397
|
|
||||||
760 0 -2.8428407 0 -2.8208753 4.8380767 496.43781
|
|
||||||
770 0 -2.8532495 0 -2.8317146 4.7355181 498.18312
|
|
||||||
780 0 -2.8577608 0 -2.8359443 4.6826343 499.33933
|
|
||||||
790 0 -2.8613609 0 -2.8396361 4.6517266 497.55084
|
|
||||||
800 0 -2.8652079 0 -2.8432245 4.5853809 499.07467
|
|
||||||
810 0 -2.87249 0 -2.849878 4.5097768 498.3913
|
|
||||||
820 0 -2.8761105 0 -2.8534683 4.4503024 498.27677
|
|
||||||
830 0 -2.8779811 0 -2.8560281 4.425496 498.32955
|
|
||||||
840 0 -2.8817086 0 -2.8605554 4.3476382 499.26253
|
|
||||||
850 0 -2.8846306 0 -2.8640867 4.2891586 499.70114
|
|
||||||
860 0 -2.8891911 0 -2.8698441 4.2003836 499.39278
|
|
||||||
866 0 -2.8894083 0 -2.870152 4.2061476 498.42046
|
|
||||||
Loop time of 0.125655 on 1 procs for 219 steps with 420 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-2.28816747895 -2.87014946015 -2.87015196056
|
|
||||||
Force two-norm initial, final = 540.634 3.99773
|
|
||||||
Force max component initial, final = 239.896 0.750875
|
|
||||||
Final line search alpha, max atom move = 6.43213e-05 4.82973e-05
|
|
||||||
Iterations, force evaluations = 219 962
|
|
||||||
|
|
||||||
Pair time (%) = 0.0958545 (76.2839)
|
|
||||||
Neigh time (%) = 0.00576615 (4.58888)
|
|
||||||
Comm time (%) = 0.00116706 (0.928781)
|
|
||||||
Outpt time (%) = 0.0083425 (6.63922)
|
|
||||||
Other time (%) = 0.0145247 (11.5592)
|
|
||||||
|
|
||||||
Nlocal: 420 ave 420 max 420 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 112 ave 112 max 112 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 3989 ave 3989 max 3989 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 3989
|
|
||||||
Ave neighs/atom = 9.49762
|
|
||||||
Neighbor list builds = 49
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,386 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d indenter simulation with minimization instead of dynamics
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
boundary p s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
# create geometry
|
|
||||||
|
|
||||||
lattice hex 0.9
|
|
||||||
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
|
|
||||||
region box block 0 20 0 10 -0.25 0.25
|
|
||||||
create_box 2 box
|
|
||||||
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 420 atoms
|
|
||||||
|
|
||||||
mass * 1.0
|
|
||||||
|
|
||||||
# LJ potentials
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff * * 1.0 1.0 2.5
|
|
||||||
|
|
||||||
# define groups
|
|
||||||
|
|
||||||
region 1 block INF INF INF 1.25 INF INF
|
|
||||||
group lower region 1
|
|
||||||
60 atoms in group lower
|
|
||||||
group mobile subtract all lower
|
|
||||||
360 atoms in group mobile
|
|
||||||
set group lower type 2
|
|
||||||
60 settings made for type
|
|
||||||
|
|
||||||
# initial velocities
|
|
||||||
|
|
||||||
fix 2 lower setforce 0.0 0.0 0.0
|
|
||||||
|
|
||||||
# indenter
|
|
||||||
|
|
||||||
fix 5 all enforce2d
|
|
||||||
|
|
||||||
# minimize with indenter
|
|
||||||
|
|
||||||
thermo 10
|
|
||||||
|
|
||||||
dump 1 all atom 10 dump.indent
|
|
||||||
dump_modify 1 scale no
|
|
||||||
|
|
||||||
minimize 1.0e-6 1.0e-6 1000 1000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.74738 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
|
|
||||||
10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
|
|
||||||
20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
|
|
||||||
30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
|
|
||||||
40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
|
|
||||||
50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
|
|
||||||
60 0 -3.1906458 0 -3.1906458 -0.78391528 435.53833
|
|
||||||
70 0 -3.190782 0 -3.190782 -0.75177926 435.53833
|
|
||||||
74 0 -3.1908431 0 -3.1908431 -0.73891675 435.53833
|
|
||||||
Loop time of 0.0206316 on 4 procs for 74 steps with 420 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-3.17275755126 -3.19084058192 -3.19084306553
|
|
||||||
Force two-norm initial, final = 6.74302 0.560405
|
|
||||||
Force max component initial, final = 1.46877 0.0658777
|
|
||||||
Final line search alpha, max atom move = 0.00643452 0.000423891
|
|
||||||
Iterations, force evaluations = 74 411
|
|
||||||
|
|
||||||
Pair time (%) = 0.00988287 (47.9017)
|
|
||||||
Neigh time (%) = 0.000116825 (0.566245)
|
|
||||||
Comm time (%) = 0.00376642 (18.2556)
|
|
||||||
Outpt time (%) = 0.00290936 (14.1015)
|
|
||||||
Other time (%) = 0.00395608 (19.1749)
|
|
||||||
|
|
||||||
Nlocal: 105 ave 110 max 99 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
||||||
Nghost: 84 ave 90 max 79 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
||||||
Neighs: 895 ave 909 max 887 min
|
|
||||||
Histogram: 1 1 1 0 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 3580
|
|
||||||
Ave neighs/atom = 8.52381
|
|
||||||
Neighbor list builds = 4
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
variable k equal 5000.0/xlat
|
|
||||||
variable k1 equal 1000.0/xlat
|
|
||||||
|
|
||||||
fix 4 all indent $k sphere 10 13.0 0 6.0
|
|
||||||
fix 4 all indent 4414.246435 sphere 10 13.0 0 6.0
|
|
||||||
fix_modify 4 energy yes
|
|
||||||
minimize 1.0e-6 1.0e-6 1000 1000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.74738 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
74 0 -3.1908431 0 -2.0624137 -0.73821469 435.95253
|
|
||||||
80 0 -3.1521235 0 -3.1418193 -0.261082 435.95257
|
|
||||||
90 0 -3.1725009 0 -3.1715057 -0.36505507 436.10564
|
|
||||||
100 0 -3.1770919 0 -3.1759284 -0.36787366 436.0732
|
|
||||||
110 0 -3.1795983 0 -3.1785044 -0.32332683 435.97859
|
|
||||||
120 0 -3.180806 0 -3.1800339 -0.20962981 435.13284
|
|
||||||
130 0 -3.1810339 0 -3.1803164 -0.19436655 434.96509
|
|
||||||
140 0 -3.1811242 0 -3.1804145 -0.1823656 433.48453
|
|
||||||
150 0 -3.1812451 0 -3.1805047 -0.16049814 432.87389
|
|
||||||
154 0 -3.1812423 0 -3.1805491 -0.15211702 432.87389
|
|
||||||
Loop time of 0.024414 on 4 procs for 80 steps with 420 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-2.06241374146 -3.18054712963 -3.18054912974
|
|
||||||
Force two-norm initial, final = 1731.02 0.603655
|
|
||||||
Force max component initial, final = 1265.65 0.194416
|
|
||||||
Final line search alpha, max atom move = 0.00540441 0.0010507
|
|
||||||
Iterations, force evaluations = 80 406
|
|
||||||
|
|
||||||
Pair time (%) = 0.00969785 (39.7225)
|
|
||||||
Neigh time (%) = 0.000582635 (2.38648)
|
|
||||||
Comm time (%) = 0.00488079 (19.9917)
|
|
||||||
Outpt time (%) = 0.00335246 (13.7317)
|
|
||||||
Other time (%) = 0.00590026 (24.1675)
|
|
||||||
|
|
||||||
Nlocal: 105 ave 111 max 100 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
||||||
Nghost: 85.5 ave 89 max 81 min
|
|
||||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
|
||||||
Neighs: 897.5 ave 1001 max 804 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
||||||
|
|
||||||
Total # of neighbors = 3590
|
|
||||||
Ave neighs/atom = 8.54762
|
|
||||||
Neighbor list builds = 20
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
fix 4 all indent ${k1} sphere 10 12.5 0 6.0
|
|
||||||
fix 4 all indent 882.8492869 sphere 10 12.5 0 6.0
|
|
||||||
fix_modify 4 energy yes
|
|
||||||
minimize 1.0e-6 1.0e-6 1000 1000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.74738 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
154 0 -3.1812423 0 -0.19846921 -0.15159029 434.378
|
|
||||||
160 0 -2.9587626 0 -2.5389232 1.7767479 434.37743
|
|
||||||
170 0 -3.0234014 0 -2.994039 1.6447519 434.36678
|
|
||||||
180 0 -3.0796519 0 -3.0631136 1.2885477 434.3441
|
|
||||||
190 0 -3.0942895 0 -3.0828558 1.2001972 434.53434
|
|
||||||
200 0 -3.1004103 0 -3.0919048 1.1644668 434.96021
|
|
||||||
210 0 -3.1018559 0 -3.0939737 1.1821125 432.91523
|
|
||||||
220 0 -3.1031993 0 -3.0959548 1.2692205 432.35082
|
|
||||||
230 0 -3.1038581 0 -3.0964047 1.2903845 431.99861
|
|
||||||
240 0 -3.1040414 0 -3.0967671 1.3400158 431.31375
|
|
||||||
250 0 -3.1041911 0 -3.0968745 1.3470137 430.97789
|
|
||||||
260 0 -3.1041223 0 -3.0970712 1.386564 430.92355
|
|
||||||
262 0 -3.1041329 0 -3.0970762 1.3846332 431.51763
|
|
||||||
Loop time of 0.032465 on 4 procs for 108 steps with 420 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-0.198469207811 -3.09707484463 -3.09707619592
|
|
||||||
Force two-norm initial, final = 1759.88 0.734387
|
|
||||||
Force max component initial, final = 924.476 0.262782
|
|
||||||
Final line search alpha, max atom move = 0.00390625 0.00102649
|
|
||||||
Iterations, force evaluations = 108 532
|
|
||||||
|
|
||||||
Pair time (%) = 0.0128388 (39.5466)
|
|
||||||
Neigh time (%) = 0.00085789 (2.64251)
|
|
||||||
Comm time (%) = 0.00652206 (20.0895)
|
|
||||||
Outpt time (%) = 0.00459975 (14.1683)
|
|
||||||
Other time (%) = 0.0076465 (23.5531)
|
|
||||||
|
|
||||||
Nlocal: 105 ave 111 max 100 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
||||||
Nghost: 94 ave 96 max 93 min
|
|
||||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
|
||||||
Neighs: 916.25 ave 1004 max 830 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
||||||
|
|
||||||
Total # of neighbors = 3665
|
|
||||||
Ave neighs/atom = 8.72619
|
|
||||||
Neighbor list builds = 29
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
fix 4 all indent ${k1} sphere 10 12.0 0 6.0
|
|
||||||
fix 4 all indent 882.8492869 sphere 10 12.0 0 6.0
|
|
||||||
fix_modify 4 energy yes
|
|
||||||
minimize 1.0e-6 1.0e-6 1000 1000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.74738 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
262 0 -3.1041329 0 1.9882182 1.3862425 431.01668
|
|
||||||
270 0 -2.5008708 0 -2.1274702 6.2192521 431.43485
|
|
||||||
280 0 -2.8266381 0 -2.7256392 4.1305111 439.06864
|
|
||||||
290 0 -2.8948399 0 -2.8501454 3.6910353 442.62509
|
|
||||||
300 0 -2.9370293 0 -2.9162661 3.3306144 447.16569
|
|
||||||
310 0 -2.9581655 0 -2.9440078 3.1533891 450.48484
|
|
||||||
320 0 -2.9634122 0 -2.950379 3.1003819 452.48876
|
|
||||||
330 0 -2.9673602 0 -2.9574433 2.9726812 457.22624
|
|
||||||
340 0 -2.9713345 0 -2.9621124 2.9040639 457.22624
|
|
||||||
350 0 -2.9861765 0 -2.9769147 2.6936716 458.29899
|
|
||||||
360 0 -3.0073392 0 -2.9985921 2.3803852 464.10283
|
|
||||||
370 0 -3.0466409 0 -3.0398575 1.7948406 466.90897
|
|
||||||
380 0 -3.0758597 0 -3.0700028 1.5090443 467.56199
|
|
||||||
390 0 -3.093661 0 -3.0898261 1.3095249 470.06302
|
|
||||||
400 0 -3.1036401 0 -3.1004924 1.2216848 469.7629
|
|
||||||
410 0 -3.1132635 0 -3.1105323 1.0773999 469.945
|
|
||||||
418 0 -3.1149693 0 -3.1123334 1.0362325 472.71946
|
|
||||||
Loop time of 0.0366988 on 4 procs for 156 steps with 420 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
1.98821816295 -3.11233083453 -3.11233344792
|
|
||||||
Force two-norm initial, final = 2323.34 6.44773
|
|
||||||
Force max component initial, final = 1036.14 3.71983
|
|
||||||
Final line search alpha, max atom move = 2.56426e-05 9.5386e-05
|
|
||||||
Iterations, force evaluations = 156 527
|
|
||||||
|
|
||||||
Pair time (%) = 0.0129628 (35.322)
|
|
||||||
Neigh time (%) = 0.00114769 (3.12731)
|
|
||||||
Comm time (%) = 0.00773114 (21.0665)
|
|
||||||
Outpt time (%) = 0.00628912 (17.1371)
|
|
||||||
Other time (%) = 0.00856811 (23.3471)
|
|
||||||
|
|
||||||
Nlocal: 105 ave 119 max 88 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
||||||
Nghost: 89 ave 94 max 81 min
|
|
||||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
||||||
Neighs: 901.25 ave 1077 max 709 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
||||||
|
|
||||||
Total # of neighbors = 3605
|
|
||||||
Ave neighs/atom = 8.58333
|
|
||||||
Neighbor list builds = 38
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
fix 4 all indent ${k1} sphere 10 11.4 0 6.0
|
|
||||||
fix 4 all indent 882.8492869 sphere 10 11.4 0 6.0
|
|
||||||
fix_modify 4 energy yes
|
|
||||||
minimize 1.0e-6 1.0e-6 1000 1000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.74738 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
418 0 -3.1149693 0 3.9695775 1.0398804 471.06117
|
|
||||||
420 0 -3.0639124 0 1.5556717 1.5540598 470.92114
|
|
||||||
430 0 -2.7329444 0 -2.4617667 4.5830122 470.34088
|
|
||||||
440 0 -2.8674448 0 -2.7961604 3.8042496 473.94741
|
|
||||||
450 0 -2.9194372 0 -2.8988557 3.452036 479.04769
|
|
||||||
460 0 -2.9540818 0 -2.9365384 3.0756579 483.80479
|
|
||||||
470 0 -2.966952 0 -2.9520341 2.898389 487.89422
|
|
||||||
480 0 -2.9765545 0 -2.964481 2.6876987 489.82166
|
|
||||||
490 0 -2.9800876 0 -2.970126 2.6458351 491.68343
|
|
||||||
500 0 -2.9870857 0 -2.9778018 2.5301258 493.51842
|
|
||||||
510 0 -3.0037082 0 -2.9957281 2.3017972 495.1069
|
|
||||||
520 0 -3.0447086 0 -3.0397584 1.911385 496.66926
|
|
||||||
530 0 -3.0523184 0 -3.0470425 1.8129976 496.40855
|
|
||||||
540 0 -3.0565959 0 -3.0511846 1.7331627 496.91534
|
|
||||||
550 0 -3.0631725 0 -3.0572614 1.6135296 498.59311
|
|
||||||
560 0 -3.0681437 0 -3.0620609 1.5829711 497.34497
|
|
||||||
570 0 -3.0754999 0 -3.068936 1.5508329 495.84223
|
|
||||||
580 0 -3.0791924 0 -3.0725672 1.5199839 497.9288
|
|
||||||
589 0 -3.0795685 0 -3.0729707 1.5102713 497.95469
|
|
||||||
Loop time of 0.044094 on 4 procs for 171 steps with 420 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
3.96957753316 -3.07297035788 -3.07297073814
|
|
||||||
Force two-norm initial, final = 2831.94 1.62478
|
|
||||||
Force max component initial, final = 1369.84 0.405516
|
|
||||||
Final line search alpha, max atom move = 6.02041e-05 2.44137e-05
|
|
||||||
Iterations, force evaluations = 171 578
|
|
||||||
|
|
||||||
Pair time (%) = 0.0140276 (31.8129)
|
|
||||||
Neigh time (%) = 0.001252 (2.83938)
|
|
||||||
Comm time (%) = 0.0106812 (24.2237)
|
|
||||||
Outpt time (%) = 0.00707901 (16.0543)
|
|
||||||
Other time (%) = 0.0110542 (25.0696)
|
|
||||||
|
|
||||||
Nlocal: 105 ave 124 max 88 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
||||||
Nghost: 96 ave 106 max 87 min
|
|
||||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
|
||||||
Neighs: 906.75 ave 1112 max 701 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
||||||
|
|
||||||
Total # of neighbors = 3627
|
|
||||||
Ave neighs/atom = 8.63571
|
|
||||||
Neighbor list builds = 42
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
fix 4 all indent ${k1} sphere 10 11.2 0 6.0
|
|
||||||
fix 4 all indent 882.8492869 sphere 10 11.2 0 6.0
|
|
||||||
fix_modify 4 energy yes
|
|
||||||
minimize 1.0e-6 1.0e-6 1000 1000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.74743 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
589 0 -3.0795685 0 -2.5645649 1.5134157 496.92009
|
|
||||||
590 0 -3.0451965 0 -2.7444051 1.8088174 496.92009
|
|
||||||
600 0 -2.9961727 0 -2.9643999 2.3950616 496.97053
|
|
||||||
610 0 -3.0044844 0 -2.9857066 2.376008 497.00209
|
|
||||||
620 0 -3.0140073 0 -2.9967979 2.3299437 496.80141
|
|
||||||
630 0 -3.0162496 0 -3.0004658 2.3321472 496.68198
|
|
||||||
640 0 -3.0163782 0 -3.0017964 2.3448435 496.43329
|
|
||||||
650 0 -3.0170272 0 -3.0035125 2.3710061 495.40836
|
|
||||||
Loop time of 0.0185835 on 4 procs for 61 steps with 420 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-2.56456488251 -3.00351081845 -3.0035124756
|
|
||||||
Force two-norm initial, final = 485.265 2.93819
|
|
||||||
Force max component initial, final = 232.267 0.739278
|
|
||||||
Final line search alpha, max atom move = 6.69976e-05 4.95299e-05
|
|
||||||
Iterations, force evaluations = 61 252
|
|
||||||
|
|
||||||
Pair time (%) = 0.00620061 (33.3662)
|
|
||||||
Neigh time (%) = 0.000388563 (2.0909)
|
|
||||||
Comm time (%) = 0.00460953 (24.8043)
|
|
||||||
Outpt time (%) = 0.00249505 (13.4261)
|
|
||||||
Other time (%) = 0.00488979 (26.3125)
|
|
||||||
|
|
||||||
Nlocal: 105 ave 122 max 88 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
||||||
Nghost: 98.5 ave 108 max 88 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
||||||
Neighs: 949 ave 1171 max 711 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
||||||
|
|
||||||
Total # of neighbors = 3796
|
|
||||||
Ave neighs/atom = 9.0381
|
|
||||||
Neighbor list builds = 13
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
fix 4 all indent ${k1} sphere 10 11.0 0 6.0
|
|
||||||
fix 4 all indent 882.8492869 sphere 10 11.0 0 6.0
|
|
||||||
fix_modify 4 energy yes
|
|
||||||
minimize 1.0e-6 1.0e-6 1000 1000
|
|
||||||
WARNING: Resetting reneighboring criteria during minimization (min.cpp:167)
|
|
||||||
Memory usage per processor = 2.74743 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
650 0 -3.0170272 0 -2.3648009 2.3681511 496.00561
|
|
||||||
660 0 -2.8919518 0 -2.8405212 3.5522447 495.98613
|
|
||||||
670 0 -2.9005277 0 -2.863283 3.5344449 495.86556
|
|
||||||
680 0 -2.9028036 0 -2.874857 3.5600205 495.73432
|
|
||||||
690 0 -2.9040138 0 -2.8811237 3.5847696 495.73432
|
|
||||||
695 0 -2.9044182 0 -2.8814536 3.5808985 495.92978
|
|
||||||
Loop time of 0.0143149 on 4 procs for 45 steps with 420 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-2.36480087899 -2.88145342509 -2.88145356187
|
|
||||||
Force two-norm initial, final = 544.106 3.08132
|
|
||||||
Force max component initial, final = 243.974 0.504739
|
|
||||||
Final line search alpha, max atom move = 6.0444e-06 3.05084e-06
|
|
||||||
Iterations, force evaluations = 45 198
|
|
||||||
|
|
||||||
Pair time (%) = 0.00502551 (35.1068)
|
|
||||||
Neigh time (%) = 0.00018084 (1.2633)
|
|
||||||
Comm time (%) = 0.00382853 (26.7451)
|
|
||||||
Outpt time (%) = 0.00163871 (11.4476)
|
|
||||||
Other time (%) = 0.00364131 (25.4372)
|
|
||||||
|
|
||||||
Nlocal: 105 ave 125 max 85 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
||||||
Nghost: 98 ave 110 max 86 min
|
|
||||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
|
||||||
Neighs: 992.75 ave 1273 max 709 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
||||||
|
|
||||||
Total # of neighbors = 3971
|
|
||||||
Ave neighs/atom = 9.45476
|
|
||||||
Neighbor list builds = 6
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,69 +0,0 @@
|
|||||||
LAMMPS (4 Jul 2012)
|
|
||||||
# 3d Lennard-Jones melt
|
|
||||||
|
|
||||||
variable x index 1
|
|
||||||
variable y index 1
|
|
||||||
variable z index 1
|
|
||||||
|
|
||||||
variable xx equal 20*$x
|
|
||||||
variable xx equal 20*1
|
|
||||||
variable yy equal 20*$y
|
|
||||||
variable yy equal 20*1
|
|
||||||
variable zz equal 20*$z
|
|
||||||
variable zz equal 20*1
|
|
||||||
|
|
||||||
units metal
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice fcc 4.4300
|
|
||||||
Lattice spacing in x,y,z = 4.43 4.43 4.43
|
|
||||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 20 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 20 0 20 0 ${zz}
|
|
||||||
region box block 0 20 0 20 0 20
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 32000 atoms
|
|
||||||
|
|
||||||
#pair_style lj/cut 8.1500
|
|
||||||
#pair_coeff 1 1 0.0031 2.7400
|
|
||||||
#pair_modify shift yes
|
|
||||||
|
|
||||||
pair_style kim KIMvirial ex_model_Ne_P_fastLJ
|
|
||||||
pair_coeff * * Ne
|
|
||||||
|
|
||||||
mass 1 20.18
|
|
||||||
velocity all create 200.0 232345 loop geom
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0 every 1 check yes
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 18.2361 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 200 -741.55469 0 85.684388 -34.939092
|
|
||||||
100 108.37517 -362.56658 0 85.694308 3963.7892
|
|
||||||
Loop time of 10.2127 on 1 procs for 100 steps with 32000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 8.82241 (86.3864)
|
|
||||||
Neigh time (%) = 1.12095 (10.976)
|
|
||||||
Comm time (%) = 0.057646 (0.564453)
|
|
||||||
Outpt time (%) = 0.000280142 (0.00274307)
|
|
||||||
Other time (%) = 0.21144 (2.07035)
|
|
||||||
|
|
||||||
Nlocal: 32000 ave 32000 max 32000 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 20131 ave 20131 max 20131 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 2.09236e+06 ave 2.09236e+06 max 2.09236e+06 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 2092355
|
|
||||||
Ave neighs/atom = 65.3861
|
|
||||||
Neighbor list builds = 5
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,69 +0,0 @@
|
|||||||
LAMMPS (4 Jul 2012)
|
|
||||||
# 3d Lennard-Jones melt
|
|
||||||
|
|
||||||
variable x index 1
|
|
||||||
variable y index 1
|
|
||||||
variable z index 1
|
|
||||||
|
|
||||||
variable xx equal 20*$x
|
|
||||||
variable xx equal 20*1
|
|
||||||
variable yy equal 20*$y
|
|
||||||
variable yy equal 20*1
|
|
||||||
variable zz equal 20*$z
|
|
||||||
variable zz equal 20*1
|
|
||||||
|
|
||||||
units metal
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice fcc 4.4300
|
|
||||||
Lattice spacing in x,y,z = 4.43 4.43 4.43
|
|
||||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 20 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 20 0 20 0 ${zz}
|
|
||||||
region box block 0 20 0 20 0 20
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 32000 atoms
|
|
||||||
|
|
||||||
#pair_style lj/cut 8.1500
|
|
||||||
#pair_coeff 1 1 0.0031 2.7400
|
|
||||||
#pair_modify shift yes
|
|
||||||
|
|
||||||
pair_style kim KIMvirial ex_model_Ne_P_fastLJ
|
|
||||||
pair_coeff * * Ne
|
|
||||||
|
|
||||||
mass 1 20.18
|
|
||||||
velocity all create 200.0 232345 loop geom
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0 every 1 check yes
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 5.52308 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 200 -741.55469 0 85.684388 -34.939092
|
|
||||||
100 108.37517 -362.56658 0 85.694308 3963.7892
|
|
||||||
Loop time of 6.68624 on 4 procs for 100 steps with 32000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 4.42383 (66.1631)
|
|
||||||
Neigh time (%) = 0.621215 (9.29094)
|
|
||||||
Comm time (%) = 1.46399 (21.8955)
|
|
||||||
Outpt time (%) = 0.000444174 (0.0066431)
|
|
||||||
Other time (%) = 0.176772 (2.64382)
|
|
||||||
|
|
||||||
Nlocal: 8000 ave 8010 max 7989 min
|
|
||||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
|
||||||
Nghost: 9240.25 ave 9249 max 9228 min
|
|
||||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
||||||
Neighs: 555266 ave 555920 max 554805 min
|
|
||||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 2221065
|
|
||||||
Ave neighs/atom = 69.4083
|
|
||||||
Neighbor list builds = 5
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,69 +0,0 @@
|
|||||||
LAMMPS (4 Jul 2012)
|
|
||||||
# 3d Lennard-Jones melt
|
|
||||||
|
|
||||||
variable x index 1
|
|
||||||
variable y index 1
|
|
||||||
variable z index 1
|
|
||||||
|
|
||||||
variable xx equal 20*$x
|
|
||||||
variable xx equal 20*1
|
|
||||||
variable yy equal 20*$y
|
|
||||||
variable yy equal 20*1
|
|
||||||
variable zz equal 20*$z
|
|
||||||
variable zz equal 20*1
|
|
||||||
|
|
||||||
units metal
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice fcc 4.4300
|
|
||||||
Lattice spacing in x,y,z = 4.43 4.43 4.43
|
|
||||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 20 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 20 0 20 0 ${zz}
|
|
||||||
region box block 0 20 0 20 0 20
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 32000 atoms
|
|
||||||
|
|
||||||
pair_style lj/cut 8.1500
|
|
||||||
pair_coeff 1 1 0.0031 2.7400
|
|
||||||
pair_modify shift yes
|
|
||||||
|
|
||||||
#pair_style kim KIMvirial ex_model_Ne_P_fastLJ
|
|
||||||
#pair_coeff * * Ne
|
|
||||||
|
|
||||||
mass 1 20.18
|
|
||||||
velocity all create 200.0 232345 loop geom
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0 every 1 check yes
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 16.8628 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 200 -741.55469 0 85.684388 -34.939092
|
|
||||||
100 108.37517 -362.56658 0 85.694308 3963.7892
|
|
||||||
Loop time of 9.04237 on 1 procs for 100 steps with 32000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 8.05938 (89.1291)
|
|
||||||
Neigh time (%) = 0.716913 (7.92838)
|
|
||||||
Comm time (%) = 0.0567551 (0.627657)
|
|
||||||
Outpt time (%) = 0.000283003 (0.00312974)
|
|
||||||
Other time (%) = 0.209034 (2.31172)
|
|
||||||
|
|
||||||
Nlocal: 32000 ave 32000 max 32000 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 20131 ave 20131 max 20131 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 1.88909e+06 ave 1.88909e+06 max 1.88909e+06 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1889091
|
|
||||||
Ave neighs/atom = 59.0341
|
|
||||||
Neighbor list builds = 5
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,69 +0,0 @@
|
|||||||
LAMMPS (4 Jul 2012)
|
|
||||||
# 3d Lennard-Jones melt
|
|
||||||
|
|
||||||
variable x index 1
|
|
||||||
variable y index 1
|
|
||||||
variable z index 1
|
|
||||||
|
|
||||||
variable xx equal 20*$x
|
|
||||||
variable xx equal 20*1
|
|
||||||
variable yy equal 20*$y
|
|
||||||
variable yy equal 20*1
|
|
||||||
variable zz equal 20*$z
|
|
||||||
variable zz equal 20*1
|
|
||||||
|
|
||||||
units metal
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice fcc 4.4300
|
|
||||||
Lattice spacing in x,y,z = 4.43 4.43 4.43
|
|
||||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 20 0 ${yy} 0 ${zz}
|
|
||||||
region box block 0 20 0 20 0 ${zz}
|
|
||||||
region box block 0 20 0 20 0 20
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 32000 atoms
|
|
||||||
|
|
||||||
pair_style lj/cut 8.1500
|
|
||||||
pair_coeff 1 1 0.0031 2.7400
|
|
||||||
pair_modify shift yes
|
|
||||||
|
|
||||||
#pair_style kim KIMvirial ex_model_Ne_P_fastLJ
|
|
||||||
#pair_coeff * * Ne
|
|
||||||
|
|
||||||
mass 1 20.18
|
|
||||||
velocity all create 200.0 232345 loop geom
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0 every 1 check yes
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 5.06532 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 200 -741.55469 0 85.684388 -34.939092
|
|
||||||
100 108.37517 -362.56658 0 85.694308 3963.7892
|
|
||||||
Loop time of 5.41714 on 4 procs for 100 steps with 32000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 3.56125 (65.7403)
|
|
||||||
Neigh time (%) = 0.338938 (6.25676)
|
|
||||||
Comm time (%) = 1.25705 (23.205)
|
|
||||||
Outpt time (%) = 0.000448763 (0.00828413)
|
|
||||||
Other time (%) = 0.259463 (4.78966)
|
|
||||||
|
|
||||||
Nlocal: 8000 ave 8010 max 7989 min
|
|
||||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
|
||||||
Nghost: 9240.25 ave 9249 max 9228 min
|
|
||||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
||||||
Neighs: 472273 ave 473390 max 471652 min
|
|
||||||
Histogram: 2 0 0 1 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 1889091
|
|
||||||
Ave neighs/atom = 59.0341
|
|
||||||
Neighbor list builds = 5
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,60 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Test of MEAM potential for SiC system
|
|
||||||
|
|
||||||
units metal
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
read_data data.meam
|
|
||||||
orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
128 atoms
|
|
||||||
|
|
||||||
pair_style meam
|
|
||||||
pair_coeff * * library.meam Si C SiC.meam Si C
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 10
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
thermo 10
|
|
||||||
timestep 0.001
|
|
||||||
|
|
||||||
dump 1 all atom 10 dump.meam
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 5.10825 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 0 -636.38121 0 -636.38121 -76571.819
|
|
||||||
10 1807.8862 -666.21959 0 -636.54126 -150571.49
|
|
||||||
20 1932.4467 -668.2581 0 -636.53498 -120223.52
|
|
||||||
30 1951.3652 -668.58139 0 -636.54771 -100508.4
|
|
||||||
40 2172.5974 -672.22715 0 -636.5617 -110753.34
|
|
||||||
50 2056.9149 -670.33108 0 -636.56468 -105418.07
|
|
||||||
60 1947.9564 -668.52788 0 -636.55015 -111413.04
|
|
||||||
70 1994.7712 -669.28849 0 -636.54225 -109645.76
|
|
||||||
80 2126.0903 -671.43755 0 -636.53557 -97475.831
|
|
||||||
90 2065.755 -670.4349 0 -636.52338 -95858.837
|
|
||||||
100 2051.4553 -670.20799 0 -636.53122 -107068.9
|
|
||||||
Loop time of 0.0790551 on 1 procs for 100 steps with 128 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0747664 (94.5751)
|
|
||||||
Neigh time (%) = 0.00214291 (2.71065)
|
|
||||||
Comm time (%) = 0.000567198 (0.717472)
|
|
||||||
Outpt time (%) = 0.0012064 (1.52602)
|
|
||||||
Other time (%) = 0.000372171 (0.470775)
|
|
||||||
|
|
||||||
Nlocal: 128 ave 128 max 128 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 543 ave 543 max 543 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 1526 ave 1526 max 1526 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 3052 ave 3052 max 3052 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 3052
|
|
||||||
Ave neighs/atom = 23.8438
|
|
||||||
Neighbor list builds = 10
|
|
||||||
Dangerous builds = 10
|
|
||||||
@ -1,60 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Test of MEAM potential for SiC system
|
|
||||||
|
|
||||||
units metal
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
read_data data.meam
|
|
||||||
orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
128 atoms
|
|
||||||
|
|
||||||
pair_style meam
|
|
||||||
pair_coeff * * library.meam Si C SiC.meam Si C
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 10
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
thermo 10
|
|
||||||
timestep 0.001
|
|
||||||
|
|
||||||
dump 1 all atom 10 dump.meam
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 4.99306 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 0 -636.38121 0 -636.38121 -76571.819
|
|
||||||
10 1807.8862 -666.21959 0 -636.54126 -150571.49
|
|
||||||
20 1932.4467 -668.2581 0 -636.53498 -120223.52
|
|
||||||
30 1951.3652 -668.58139 0 -636.54771 -100508.4
|
|
||||||
40 2172.5974 -672.22715 0 -636.5617 -110753.34
|
|
||||||
50 2056.9149 -670.33108 0 -636.56468 -105418.07
|
|
||||||
60 1947.9564 -668.52788 0 -636.55015 -111413.04
|
|
||||||
70 1994.7712 -669.28849 0 -636.54225 -109645.76
|
|
||||||
80 2126.0903 -671.43755 0 -636.53557 -97475.831
|
|
||||||
90 2065.755 -670.4349 0 -636.52338 -95858.837
|
|
||||||
100 2051.4553 -670.20799 0 -636.53122 -107068.9
|
|
||||||
Loop time of 0.03332 on 4 procs for 100 steps with 128 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0281992 (84.6316)
|
|
||||||
Neigh time (%) = 0.000612736 (1.83895)
|
|
||||||
Comm time (%) = 0.00279725 (8.39511)
|
|
||||||
Outpt time (%) = 0.00148147 (4.44621)
|
|
||||||
Other time (%) = 0.000229299 (0.688174)
|
|
||||||
|
|
||||||
Nlocal: 32 ave 36 max 30 min
|
|
||||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
|
||||||
Nghost: 293.75 ave 305 max 285 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
|
||||||
Neighs: 381.5 ave 413 max 334 min
|
|
||||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
||||||
FullNghs: 763 ave 866 max 678 min
|
|
||||||
Histogram: 1 0 1 0 0 1 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 3052
|
|
||||||
Ave neighs/atom = 23.8438
|
|
||||||
Neighbor list builds = 10
|
|
||||||
Dangerous builds = 10
|
|
||||||
@ -1,165 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 3d metal shear simulation
|
|
||||||
|
|
||||||
units metal
|
|
||||||
boundary s s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
lattice fcc 3.52
|
|
||||||
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
|
||||||
region box block 0 16.0 0 10.0 0 2.828427
|
|
||||||
create_box 3 box
|
|
||||||
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
|
|
||||||
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
|
||||||
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 1912 atoms
|
|
||||||
|
|
||||||
pair_style meam
|
|
||||||
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
region lower block INF INF INF 0.9 INF INF
|
|
||||||
region upper block INF INF 6.1 INF INF INF
|
|
||||||
group lower region lower
|
|
||||||
264 atoms in group lower
|
|
||||||
group upper region upper
|
|
||||||
264 atoms in group upper
|
|
||||||
group boundary union lower upper
|
|
||||||
528 atoms in group boundary
|
|
||||||
group mobile subtract all boundary
|
|
||||||
1384 atoms in group mobile
|
|
||||||
|
|
||||||
set group lower type 2
|
|
||||||
264 settings made for type
|
|
||||||
set group upper type 3
|
|
||||||
264 settings made for type
|
|
||||||
|
|
||||||
# void
|
|
||||||
|
|
||||||
#region void cylinder z 8 5 2.5 INF INF
|
|
||||||
#delete_atoms region void
|
|
||||||
|
|
||||||
# temp controllers
|
|
||||||
|
|
||||||
compute new3d mobile temp
|
|
||||||
compute new2d mobile temp/partial 0 1 1
|
|
||||||
|
|
||||||
# equilibrate
|
|
||||||
|
|
||||||
velocity mobile create 300.0 5812775 temp new3d
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 boundary setforce 0.0 0.0 0.0
|
|
||||||
|
|
||||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
|
||||||
fix_modify 3 temp new3d
|
|
||||||
|
|
||||||
thermo 25
|
|
||||||
thermo_modify temp new3d
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
timestep 0.001
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 6.77655 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
|
|
||||||
25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346
|
|
||||||
50 300 -8149.7654 0 -8096.1353 10637.302 19676.681
|
|
||||||
75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029
|
|
||||||
100 300 -8173.6884 0 -8120.0584 5954.839 19878.848
|
|
||||||
Loop time of 1.46607 on 1 procs for 100 steps with 1912 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.44517 (98.5743)
|
|
||||||
Neigh time (%) = 0.0143578 (0.979338)
|
|
||||||
Comm time (%) = 0.00156951 (0.107055)
|
|
||||||
Outpt time (%) = 6.38962e-05 (0.00435832)
|
|
||||||
Other time (%) = 0.00490999 (0.334908)
|
|
||||||
|
|
||||||
Nlocal: 1912 ave 1912 max 1912 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1672 ave 1672 max 1672 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 23806 ave 23806 max 23806 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 47612 ave 47612 max 47612 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 47612
|
|
||||||
Ave neighs/atom = 24.9017
|
|
||||||
Neighbor list builds = 5
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
# shear
|
|
||||||
|
|
||||||
velocity upper set 1.0 0 0
|
|
||||||
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
|
||||||
|
|
||||||
unfix 3
|
|
||||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
|
||||||
fix_modify 3 temp new2d
|
|
||||||
|
|
||||||
dump 1 all atom 100 dump.meam
|
|
||||||
thermo 100
|
|
||||||
thermo_modify temp new2d
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
reset_timestep 0
|
|
||||||
run 3000
|
|
||||||
Memory usage per processor = 6.95314 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554
|
|
||||||
100 292.0799 -8177.7235 0 -8142.9266 2567.6871 19863.778
|
|
||||||
200 306.71233 -8177.1504 0 -8140.6103 873.12617 20039.427
|
|
||||||
300 295.7806 -8172.9505 0 -8137.7127 -1054.1773 20083.875
|
|
||||||
400 309.18439 -8169.6374 0 -8132.8028 -1785.2352 20114.391
|
|
||||||
500 304.51122 -8163.9147 0 -8127.6369 -160.33189 20175.64
|
|
||||||
600 300 -8158.55 0 -8122.8096 1555.8342 20272.069
|
|
||||||
700 304.32794 -8149.4746 0 -8113.2185 3702.0205 20422.656
|
|
||||||
800 304.79621 -8138.8368 0 -8102.5249 3723.0289 20502.876
|
|
||||||
900 303.87706 -8128.16 0 -8091.9576 4388.821 20631.103
|
|
||||||
1000 300 -8113.4908 0 -8077.7503 6189.061 20747.117
|
|
||||||
1100 306.13486 -8097.1731 0 -8060.7018 8908.048 20871.68
|
|
||||||
1200 309.15672 -8081.8589 0 -8045.0276 10527.674 20988.916
|
|
||||||
1300 304.48415 -8064.5597 0 -8028.2851 10066.833 21118.364
|
|
||||||
1400 300 -8046.7607 0 -8011.0202 10976.596 21230.714
|
|
||||||
1500 300 -8041.3546 0 -8005.6141 11944.043 21366.268
|
|
||||||
1600 309.60321 -8035.2271 0 -7998.3426 11344.414 21522.036
|
|
||||||
1700 300 -8029.1687 0 -7993.4283 11303.058 21627.405
|
|
||||||
1800 300 -8034.2245 0 -7998.4841 9635.5534 21728.966
|
|
||||||
1900 307.86145 -8037.1072 0 -8000.4302 6167.8738 21849.865
|
|
||||||
2000 307.81899 -8029.9421 0 -7993.2701 3170.0159 22004.862
|
|
||||||
2100 300 -8032.7539 0 -7997.0135 1311.0313 22098.991
|
|
||||||
2200 300 -8042.5128 0 -8006.7724 1644.7181 22223.554
|
|
||||||
2300 309.60919 -8041.3003 0 -8004.415 3447.4419 22344.453
|
|
||||||
2400 303.51436 -8036.8571 0 -8000.698 5476.9727 22461.689
|
|
||||||
2500 309.82464 -8036.3148 0 -7999.4039 6946.3833 22589.915
|
|
||||||
2600 308.45257 -8038.9157 0 -8002.1683 9164.9017 22713.257
|
|
||||||
2700 306.90752 -8041.0584 0 -8004.495 8144.5283 22836.599
|
|
||||||
2800 308.64671 -8042.8933 0 -8006.1228 8314.2343 22957.498
|
|
||||||
2900 300 -8044.2363 0 -8008.4959 6534.6291 23077.176
|
|
||||||
3000 308.55125 -8045.1049 0 -8008.3457 2319.2124 23193.191
|
|
||||||
Loop time of 46.7216 on 1 procs for 3000 steps with 1912 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 45.8546 (98.1444)
|
|
||||||
Neigh time (%) = 0.622606 (1.33259)
|
|
||||||
Comm time (%) = 0.0498846 (0.10677)
|
|
||||||
Outpt time (%) = 0.0463471 (0.0991986)
|
|
||||||
Other time (%) = 0.148106 (0.316996)
|
|
||||||
|
|
||||||
Nlocal: 1912 ave 1912 max 1912 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1658 ave 1658 max 1658 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 23394 ave 23394 max 23394 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 46788 ave 46788 max 46788 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 46788
|
|
||||||
Ave neighs/atom = 24.4707
|
|
||||||
Neighbor list builds = 222
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,165 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 3d metal shear simulation
|
|
||||||
|
|
||||||
units metal
|
|
||||||
boundary s s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
lattice fcc 3.52
|
|
||||||
Lattice spacing in x,y,z = 3.52 3.52 3.52
|
|
||||||
region box block 0 16.0 0 10.0 0 2.828427
|
|
||||||
create_box 3 box
|
|
||||||
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
|
|
||||||
lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0
|
|
||||||
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 1912 atoms
|
|
||||||
|
|
||||||
pair_style meam
|
|
||||||
pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
region lower block INF INF INF 0.9 INF INF
|
|
||||||
region upper block INF INF 6.1 INF INF INF
|
|
||||||
group lower region lower
|
|
||||||
264 atoms in group lower
|
|
||||||
group upper region upper
|
|
||||||
264 atoms in group upper
|
|
||||||
group boundary union lower upper
|
|
||||||
528 atoms in group boundary
|
|
||||||
group mobile subtract all boundary
|
|
||||||
1384 atoms in group mobile
|
|
||||||
|
|
||||||
set group lower type 2
|
|
||||||
264 settings made for type
|
|
||||||
set group upper type 3
|
|
||||||
264 settings made for type
|
|
||||||
|
|
||||||
# void
|
|
||||||
|
|
||||||
#region void cylinder z 8 5 2.5 INF INF
|
|
||||||
#delete_atoms region void
|
|
||||||
|
|
||||||
# temp controllers
|
|
||||||
|
|
||||||
compute new3d mobile temp
|
|
||||||
compute new2d mobile temp/partial 0 1 1
|
|
||||||
|
|
||||||
# equilibrate
|
|
||||||
|
|
||||||
velocity mobile create 300.0 5812775 temp new3d
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 boundary setforce 0.0 0.0 0.0
|
|
||||||
|
|
||||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
|
||||||
fix_modify 3 temp new3d
|
|
||||||
|
|
||||||
thermo 25
|
|
||||||
thermo_modify temp new3d
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
timestep 0.001
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 5.96949 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346
|
|
||||||
25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346
|
|
||||||
50 300 -8152.0635 0 -8098.4335 10060.658 19678.279
|
|
||||||
75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8
|
|
||||||
100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128
|
|
||||||
Loop time of 0.400293 on 4 procs for 100 steps with 1912 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.387236 (96.7382)
|
|
||||||
Neigh time (%) = 0.00367391 (0.917806)
|
|
||||||
Comm time (%) = 0.00746405 (1.86465)
|
|
||||||
Outpt time (%) = 9.32813e-05 (0.0233033)
|
|
||||||
Other time (%) = 0.00182539 (0.456014)
|
|
||||||
|
|
||||||
Nlocal: 478 ave 486 max 469 min
|
|
||||||
Histogram: 1 0 1 0 0 0 0 0 1 1
|
|
||||||
Nghost: 809 ave 818 max 801 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
|
||||||
Neighs: 5932.75 ave 6076 max 5807 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
||||||
FullNghs: 11865.5 ave 12111 max 11653 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
||||||
|
|
||||||
Total # of neighbors = 47462
|
|
||||||
Ave neighs/atom = 24.8232
|
|
||||||
Neighbor list builds = 5
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
# shear
|
|
||||||
|
|
||||||
velocity upper set 1.0 0 0
|
|
||||||
velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes
|
|
||||||
|
|
||||||
unfix 3
|
|
||||||
fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
|
|
||||||
fix_modify 3 temp new2d
|
|
||||||
|
|
||||||
dump 1 all atom 100 dump.meam
|
|
||||||
thermo 100
|
|
||||||
thermo_modify temp new2d
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
reset_timestep 0
|
|
||||||
run 3000
|
|
||||||
Memory usage per processor = 6.01016 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244
|
|
||||||
100 301.02661 -8174.1628 0 -8138.3 441.39614 19947.951
|
|
||||||
200 290.97251 -8175.7136 0 -8141.0487 -438.32628 19981.719
|
|
||||||
300 304.4239 -8173.5555 0 -8137.288 -2447.7976 20067.185
|
|
||||||
400 305.76192 -8168.2982 0 -8131.8713 -814.70984 20153.166
|
|
||||||
500 304.73368 -8164.7296 0 -8128.4252 -963.99012 20227.497
|
|
||||||
600 300.12426 -8157.4957 0 -8121.7405 39.926198 20299.368
|
|
||||||
700 301.07583 -8150.7214 0 -8114.8528 2178.1731 20419.159
|
|
||||||
800 297.37471 -8139.56 0 -8104.1323 4209.733 20518.203
|
|
||||||
900 304.4007 -8127.6685 0 -8091.4038 6132.0576 20631.103
|
|
||||||
1000 306.98916 -8112.2064 0 -8075.6333 8585.8087 20758.108
|
|
||||||
1100 303.05268 -8097.0258 0 -8060.9217 9885.1628 20871.68
|
|
||||||
1200 300.37461 -8081.159 0 -8045.3739 9988.7374 20999.907
|
|
||||||
1300 307.55251 -8065.2275 0 -8028.5873 10516.036 21126.912
|
|
||||||
1400 303.2639 -8051.2915 0 -8015.1623 11668.072 21235.599
|
|
||||||
1500 300 -8039.6298 0 -8003.8893 12498.158 21361.383
|
|
||||||
1600 300 -8032.3339 0 -7996.5935 13558.654 21487.167
|
|
||||||
1700 300 -8021.6093 0 -7985.8689 13720.956 21608.067
|
|
||||||
1800 300 -8013.5338 0 -7977.7933 10671.997 21727.745
|
|
||||||
1900 300 -8014.5801 0 -7978.8396 6968.6386 21849.865
|
|
||||||
2000 300 -8026.6571 0 -7990.9167 3269.4443 21974.428
|
|
||||||
2100 300 -8033.1013 0 -7997.3609 1537.4207 22102.655
|
|
||||||
2200 307.36281 -8028.6497 0 -7992.0321 3817.5435 22222.333
|
|
||||||
2300 300 -8027.913 0 -7992.1726 3488.2549 22348.117
|
|
||||||
2400 300 -8035.0837 0 -7999.3433 2982.0314 22465.353
|
|
||||||
2500 304.59101 -8038.8331 0 -8002.5457 1690.5828 22581.367
|
|
||||||
2600 300 -8038.555 0 -8002.8146 1526.8827 22699.824
|
|
||||||
2700 300 -8040.1447 0 -8004.4043 736.6537 22824.387
|
|
||||||
2800 308.16594 -8041.4384 0 -8004.7252 -602.64831 22948.95
|
|
||||||
2900 300 -8038.5929 0 -8002.8524 -884.13202 23067.406
|
|
||||||
3000 300 -8037.9149 0 -8002.1744 -1850.8904 23201.739
|
|
||||||
Loop time of 13.031 on 4 procs for 3000 steps with 1912 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 12.489 (95.8408)
|
|
||||||
Neigh time (%) = 0.16103 (1.23574)
|
|
||||||
Comm time (%) = 0.275773 (2.11628)
|
|
||||||
Outpt time (%) = 0.049704 (0.381428)
|
|
||||||
Other time (%) = 0.0554834 (0.425779)
|
|
||||||
|
|
||||||
Nlocal: 478 ave 511 max 445 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
||||||
Nghost: 789 ave 828 max 753 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
||||||
Neighs: 5745.75 ave 6118 max 5418 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
|
||||||
FullNghs: 11491.5 ave 12238 max 10833 min
|
|
||||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 45966
|
|
||||||
Ave neighs/atom = 24.0408
|
|
||||||
Neighbor list builds = 222
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,57 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 3d Lennard-Jones melt
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice fcc 0.8442
|
|
||||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
|
||||||
region box block 0 10 0 10 0 10
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 4000 atoms
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
velocity all create 3.0 87287
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff 1 1 1.0 1.0 2.5
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify every 20 delay 0 check no
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
|
|
||||||
dump id all atom 50 dump.melt
|
|
||||||
|
|
||||||
thermo 50
|
|
||||||
run 250
|
|
||||||
Memory usage per processor = 2.35378 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 3 -6.7733681 0 -2.2744931 -3.7033504
|
|
||||||
50 1.6758903 -4.7955425 0 -2.2823355 5.670064
|
|
||||||
100 1.6458363 -4.7492704 0 -2.2811332 5.8691042
|
|
||||||
150 1.6324555 -4.7286791 0 -2.280608 5.9589514
|
|
||||||
200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
|
|
||||||
250 1.6275257 -4.7224992 0 -2.281821 5.9567365
|
|
||||||
Loop time of 0.734027 on 1 procs for 250 steps with 4000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.608454 (82.8925)
|
|
||||||
Neigh time (%) = 0.0777593 (10.5935)
|
|
||||||
Comm time (%) = 0.0137377 (1.87155)
|
|
||||||
Outpt time (%) = 0.0153244 (2.08771)
|
|
||||||
Other time (%) = 0.0187521 (2.55469)
|
|
||||||
|
|
||||||
Nlocal: 4000 ave 4000 max 4000 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 5499 ave 5499 max 5499 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 151513 ave 151513 max 151513 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 151513
|
|
||||||
Ave neighs/atom = 37.8783
|
|
||||||
Neighbor list builds = 12
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,57 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 3d Lennard-Jones melt
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice fcc 0.8442
|
|
||||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
|
||||||
region box block 0 10 0 10 0 10
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 4000 atoms
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
velocity all create 3.0 87287
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff 1 1 1.0 1.0 2.5
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify every 20 delay 0 check no
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
|
|
||||||
dump id all atom 50 dump.melt
|
|
||||||
|
|
||||||
thermo 50
|
|
||||||
run 250
|
|
||||||
Memory usage per processor = 1.88302 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 3 -6.7733681 0 -2.2744931 -3.7033504
|
|
||||||
50 1.6754119 -4.7947589 0 -2.2822693 5.6615925
|
|
||||||
100 1.6503357 -4.756014 0 -2.2811293 5.8050524
|
|
||||||
150 1.6596605 -4.7699432 0 -2.2810749 5.7830138
|
|
||||||
200 1.6371874 -4.7365462 0 -2.2813789 5.9246674
|
|
||||||
250 1.6323462 -4.7292021 0 -2.2812949 5.9762238
|
|
||||||
Loop time of 0.233054 on 4 procs for 250 steps with 4000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.160472 (68.8563)
|
|
||||||
Neigh time (%) = 0.0206246 (8.84973)
|
|
||||||
Comm time (%) = 0.0306477 (13.1505)
|
|
||||||
Outpt time (%) = 0.0157282 (6.74875)
|
|
||||||
Other time (%) = 0.00558102 (2.39473)
|
|
||||||
|
|
||||||
Nlocal: 1000 ave 1010 max 982 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
|
||||||
Nghost: 2703.75 ave 2713 max 2689 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 2 0 1
|
|
||||||
Neighs: 37915.5 ave 39239 max 36193 min
|
|
||||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 151662
|
|
||||||
Ave neighs/atom = 37.9155
|
|
||||||
Neighbor list builds = 12
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,205 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d micelle simulation
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
atom_style bond
|
|
||||||
|
|
||||||
# Soft potential push-off
|
|
||||||
|
|
||||||
read_data data.micelle
|
|
||||||
1 = max bonds/atom
|
|
||||||
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
1200 atoms
|
|
||||||
300 bonds
|
|
||||||
2 = max # of 1-2 neighbors
|
|
||||||
1 = max # of 1-3 neighbors
|
|
||||||
1 = max # of 1-4 neighbors
|
|
||||||
2 = max # of special neighbors
|
|
||||||
special_bonds fene
|
|
||||||
2 = max # of 1-2 neighbors
|
|
||||||
2 = max # of special neighbors
|
|
||||||
|
|
||||||
pair_style soft 1.12246
|
|
||||||
pair_coeff * * 0.0 1.12246
|
|
||||||
|
|
||||||
bond_style harmonic
|
|
||||||
bond_coeff 1 50.0 0.75
|
|
||||||
|
|
||||||
velocity all create 0.45 2349852
|
|
||||||
|
|
||||||
variable prefactor equal ramp(1.0,20.0)
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
|
|
||||||
fix 3 all adapt 1 pair soft a * * v_prefactor
|
|
||||||
fix 4 all enforce2d
|
|
||||||
|
|
||||||
thermo 50
|
|
||||||
run 1000
|
|
||||||
Memory usage per processor = 2.47141 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
|
|
||||||
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
|
|
||||||
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
|
|
||||||
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
|
|
||||||
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
|
|
||||||
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
|
|
||||||
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
|
|
||||||
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
|
|
||||||
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
|
|
||||||
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
|
|
||||||
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
|
|
||||||
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
|
|
||||||
600 0.45 0.58193041 0.088386617 1.119942 5.131481
|
|
||||||
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
|
|
||||||
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
|
|
||||||
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
|
|
||||||
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
|
|
||||||
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
|
|
||||||
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
|
|
||||||
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
|
|
||||||
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
|
|
||||||
Loop time of 0.163739 on 1 procs for 1000 steps with 1200 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.104032 (63.5352)
|
|
||||||
Bond time (%) = 0.00943089 (5.75971)
|
|
||||||
Neigh time (%) = 0.0185628 (11.3368)
|
|
||||||
Comm time (%) = 0.00374722 (2.28854)
|
|
||||||
Outpt time (%) = 0.000244856 (0.14954)
|
|
||||||
Other time (%) = 0.0277214 (16.9302)
|
|
||||||
|
|
||||||
Nlocal: 1200 ave 1200 max 1200 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 195 ave 195 max 195 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 3136 ave 3136 max 3136 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 3136
|
|
||||||
Ave neighs/atom = 2.61333
|
|
||||||
Ave special neighs/atom = 0.5
|
|
||||||
Neighbor list builds = 92
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
unfix 3
|
|
||||||
|
|
||||||
# Main run
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
|
|
||||||
# solvent/head - full-size and long-range
|
|
||||||
|
|
||||||
pair_coeff 1 1 1.0 1.0 2.5
|
|
||||||
pair_coeff 2 2 1.0 1.0 2.5
|
|
||||||
pair_coeff 1 2 1.0 1.0 2.5
|
|
||||||
|
|
||||||
# tail/tail - size-averaged and long-range
|
|
||||||
|
|
||||||
pair_coeff 3 3 1.0 0.75 2.5
|
|
||||||
pair_coeff 4 4 1.0 0.50 2.5
|
|
||||||
pair_coeff 3 4 1.0 0.67 2.5
|
|
||||||
|
|
||||||
# solvent/tail - full-size and repulsive
|
|
||||||
|
|
||||||
pair_coeff 1 3 1.0 1.0 1.12246
|
|
||||||
pair_coeff 1 4 1.0 1.0 1.12246
|
|
||||||
|
|
||||||
# head/tail - size-averaged and repulsive
|
|
||||||
|
|
||||||
pair_coeff 2 3 1.0 0.88 1.12246
|
|
||||||
pair_coeff 2 4 1.0 0.75 1.12246
|
|
||||||
|
|
||||||
thermo 1000
|
|
||||||
dump 1 all atom 500 dump.micelle
|
|
||||||
|
|
||||||
reset_timestep 0
|
|
||||||
run 60000
|
|
||||||
Memory usage per processor = 2.62399 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
|
|
||||||
1000 0.45 -1.9727748 0.058613381 -1.4645364 1.9980607
|
|
||||||
2000 0.45568658 -2.0037656 0.074778215 -1.4736806 1.6979005
|
|
||||||
3000 0.43671047 -2.0101721 0.066612232 -1.5072134 1.3631017
|
|
||||||
4000 0.45419638 -2.0139494 0.064399825 -1.4957317 1.3952686
|
|
||||||
5000 0.45368357 -2.0268297 0.065024202 -1.5085 1.3128018
|
|
||||||
6000 0.44241657 -2.0508715 0.065291859 -1.5435318 1.1631984
|
|
||||||
7000 0.44036478 -2.0343729 0.066010146 -1.5283649 1.3395296
|
|
||||||
8000 0.45870389 -2.0491085 0.064635438 -1.5261514 1.1153148
|
|
||||||
9000 0.45 -2.0737557 0.070248782 -1.5538819 1.0579445
|
|
||||||
10000 0.46139552 -2.0614311 0.054305268 -1.5461148 1.040611
|
|
||||||
11000 0.44754946 -2.0536429 0.0571427 -1.5493237 1.170479
|
|
||||||
12000 0.43858048 -2.0504687 0.061823314 -1.5504304 1.2423332
|
|
||||||
13000 0.46060343 -2.0809383 0.062536551 -1.5581822 0.99462586
|
|
||||||
14000 0.46550804 -2.068068 0.059087308 -1.5438606 1.0492141
|
|
||||||
15000 0.4579624 -2.0768414 0.064313259 -1.5549474 0.83362407
|
|
||||||
16000 0.44360024 -2.0691464 0.065649722 -1.5602661 1.1220055
|
|
||||||
17000 0.44503208 -2.09618 0.063717133 -1.5878016 0.98900539
|
|
||||||
18000 0.461234 -2.0784927 0.057483485 -1.5601596 0.80401226
|
|
||||||
19000 0.44546608 -2.090735 0.061518829 -1.5841213 0.76355309
|
|
||||||
20000 0.44633986 -2.0927653 0.062315089 -1.5844823 0.83608229
|
|
||||||
21000 0.450372 -2.0755249 0.053057162 -1.5724711 0.86811182
|
|
||||||
22000 0.44345039 -2.0858484 0.061536473 -1.5812311 0.92966531
|
|
||||||
23000 0.45 -2.063928 0.055870989 -1.558432 1.0935065
|
|
||||||
24000 0.45329768 -2.0734293 0.060520515 -1.5599888 1.0461956
|
|
||||||
25000 0.45681319 -2.0872139 0.067350615 -1.5634308 0.85836474
|
|
||||||
26000 0.44583013 -2.0743622 0.059876855 -1.5690267 0.97050732
|
|
||||||
27000 0.44808108 -2.0876059 0.070652406 -1.5692458 0.86892607
|
|
||||||
28000 0.44385833 -2.0962374 0.060999392 -1.5917496 0.72973926
|
|
||||||
29000 0.44956166 -2.0991557 0.063446674 -1.586522 0.69730962
|
|
||||||
30000 0.45705136 -2.1080785 0.063316064 -1.588092 0.67479754
|
|
||||||
31000 0.46482099 -2.0970514 0.05740009 -1.5752176 0.81521862
|
|
||||||
32000 0.45364967 -2.0971667 0.052600611 -1.5912945 0.78898109
|
|
||||||
33000 0.45385702 -2.0887209 0.054779495 -1.5804626 0.91662113
|
|
||||||
34000 0.43708562 -2.0882541 0.065272457 -1.5862602 0.74846999
|
|
||||||
35000 0.46011213 -2.105422 0.06543394 -1.5802594 0.79254265
|
|
||||||
36000 0.43836246 -2.1030463 0.055383361 -1.6096658 0.81971531
|
|
||||||
37000 0.44491302 -2.1165092 0.061213159 -1.6107538 0.72827756
|
|
||||||
38000 0.44411182 -2.0967838 0.07024247 -1.5827996 0.62405192
|
|
||||||
39000 0.4652381 -2.1072257 0.060295721 -1.5820796 0.72242433
|
|
||||||
40000 0.4330116 -2.0975339 0.052804789 -1.6120784 0.88172486
|
|
||||||
41000 0.46563679 -2.1136635 0.056632893 -1.5917818 0.76149098
|
|
||||||
42000 0.43103564 -2.0993028 0.065196562 -1.6034298 0.61042397
|
|
||||||
43000 0.44462993 -2.1079126 0.05608375 -1.6075695 0.73672778
|
|
||||||
44000 0.45425384 -2.1223201 0.060482945 -1.6079619 0.71258088
|
|
||||||
45000 0.44110675 -2.1200786 0.061448277 -1.6178912 0.74411683
|
|
||||||
46000 0.4378992 -2.1108872 0.059602813 -1.6137501 0.72798368
|
|
||||||
47000 0.44583384 -2.1069635 0.0600688 -1.6014324 0.72077491
|
|
||||||
48000 0.44302348 -2.1081347 0.057510566 -1.6079698 0.8069197
|
|
||||||
49000 0.44419128 -2.1181433 0.063504044 -1.6108181 0.67517074
|
|
||||||
50000 0.45390413 -2.1092822 0.059857025 -1.5958993 0.62284507
|
|
||||||
51000 0.44109908 -2.0904088 0.069414676 -1.5802627 0.90667788
|
|
||||||
52000 0.44966512 -2.1139717 0.054713676 -1.6099676 0.57131384
|
|
||||||
53000 0.45254608 -2.1325691 0.065566583 -1.6148336 0.65040311
|
|
||||||
54000 0.45399241 -2.1211047 0.064668702 -1.6028219 0.6967839
|
|
||||||
55000 0.45065271 -2.1197256 0.059831839 -1.6096166 0.72432124
|
|
||||||
56000 0.44944902 -2.1127808 0.066363238 -1.5973431 0.74175523
|
|
||||||
57000 0.46434143 -2.1326736 0.058493135 -1.6102259 0.63248335
|
|
||||||
58000 0.45747759 -2.1262076 0.063397292 -1.605714 0.50174168
|
|
||||||
59000 0.46484128 -2.1322565 0.059584755 -1.6082178 0.56928364
|
|
||||||
60000 0.46462811 -2.1338631 0.062672867 -1.6069493 0.66404612
|
|
||||||
Loop time of 13.6587 on 1 procs for 60000 steps with 1200 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 9.19082 (67.2892)
|
|
||||||
Bond time (%) = 0.559916 (4.09934)
|
|
||||||
Neigh time (%) = 1.90328 (13.9346)
|
|
||||||
Comm time (%) = 0.3128 (2.29012)
|
|
||||||
Outpt time (%) = 0.111663 (0.817525)
|
|
||||||
Other time (%) = 1.58021 (11.5692)
|
|
||||||
|
|
||||||
Nlocal: 1200 ave 1200 max 1200 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 385 ave 385 max 385 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 9701 ave 9701 max 9701 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 9701
|
|
||||||
Ave neighs/atom = 8.08417
|
|
||||||
Ave special neighs/atom = 0.5
|
|
||||||
Neighbor list builds = 4896
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,205 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d micelle simulation
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
atom_style bond
|
|
||||||
|
|
||||||
# Soft potential push-off
|
|
||||||
|
|
||||||
read_data data.micelle
|
|
||||||
1 = max bonds/atom
|
|
||||||
orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
1200 atoms
|
|
||||||
300 bonds
|
|
||||||
2 = max # of 1-2 neighbors
|
|
||||||
1 = max # of 1-3 neighbors
|
|
||||||
1 = max # of 1-4 neighbors
|
|
||||||
2 = max # of special neighbors
|
|
||||||
special_bonds fene
|
|
||||||
2 = max # of 1-2 neighbors
|
|
||||||
2 = max # of special neighbors
|
|
||||||
|
|
||||||
pair_style soft 1.12246
|
|
||||||
pair_coeff * * 0.0 1.12246
|
|
||||||
|
|
||||||
bond_style harmonic
|
|
||||||
bond_coeff 1 50.0 0.75
|
|
||||||
|
|
||||||
velocity all create 0.45 2349852
|
|
||||||
|
|
||||||
variable prefactor equal ramp(1.0,20.0)
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0
|
|
||||||
fix 3 all adapt 1 pair soft a * * v_prefactor
|
|
||||||
fix 4 all enforce2d
|
|
||||||
|
|
||||||
thermo 50
|
|
||||||
run 1000
|
|
||||||
Memory usage per processor = 2.79445 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518
|
|
||||||
50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852
|
|
||||||
100 0.45 0.73046745 0.054836584 1.234929 2.3196516
|
|
||||||
150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416
|
|
||||||
200 0.45 0.78481891 0.076931503 1.3113754 3.0412388
|
|
||||||
250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024
|
|
||||||
300 0.45 0.76820218 0.066727591 1.2845548 3.7861054
|
|
||||||
350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621
|
|
||||||
400 0.45 0.68527759 0.090724527 1.2256271 4.4725214
|
|
||||||
450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211
|
|
||||||
500 0.45 0.64883009 0.078376672 1.1768318 4.7919294
|
|
||||||
550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705
|
|
||||||
600 0.45 0.58193041 0.088386617 1.119942 5.131481
|
|
||||||
650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294
|
|
||||||
700 0.45 0.50856787 0.088471208 1.0466641 5.2550165
|
|
||||||
750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763
|
|
||||||
800 0.45 0.49926696 0.085958476 1.0348504 5.4665914
|
|
||||||
850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932
|
|
||||||
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
|
|
||||||
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
|
|
||||||
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
|
|
||||||
Loop time of 0.0567175 on 4 procs for 1000 steps with 1200 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0264016 (46.5494)
|
|
||||||
Bond time (%) = 0.00241357 (4.25543)
|
|
||||||
Neigh time (%) = 0.0048123 (8.48469)
|
|
||||||
Comm time (%) = 0.0124914 (22.0239)
|
|
||||||
Outpt time (%) = 0.000479639 (0.845663)
|
|
||||||
Other time (%) = 0.0101189 (17.8409)
|
|
||||||
|
|
||||||
Nlocal: 300 ave 305 max 292 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 0 1 1
|
|
||||||
Nghost: 100.25 ave 108 max 93 min
|
|
||||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
|
||||||
Neighs: 784 ave 815 max 739 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 3136
|
|
||||||
Ave neighs/atom = 2.61333
|
|
||||||
Ave special neighs/atom = 0.5
|
|
||||||
Neighbor list builds = 92
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
unfix 3
|
|
||||||
|
|
||||||
# Main run
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
|
|
||||||
# solvent/head - full-size and long-range
|
|
||||||
|
|
||||||
pair_coeff 1 1 1.0 1.0 2.5
|
|
||||||
pair_coeff 2 2 1.0 1.0 2.5
|
|
||||||
pair_coeff 1 2 1.0 1.0 2.5
|
|
||||||
|
|
||||||
# tail/tail - size-averaged and long-range
|
|
||||||
|
|
||||||
pair_coeff 3 3 1.0 0.75 2.5
|
|
||||||
pair_coeff 4 4 1.0 0.50 2.5
|
|
||||||
pair_coeff 3 4 1.0 0.67 2.5
|
|
||||||
|
|
||||||
# solvent/tail - full-size and repulsive
|
|
||||||
|
|
||||||
pair_coeff 1 3 1.0 1.0 1.12246
|
|
||||||
pair_coeff 1 4 1.0 1.0 1.12246
|
|
||||||
|
|
||||||
# head/tail - size-averaged and repulsive
|
|
||||||
|
|
||||||
pair_coeff 2 3 1.0 0.88 1.12246
|
|
||||||
pair_coeff 2 4 1.0 0.75 1.12246
|
|
||||||
|
|
||||||
thermo 1000
|
|
||||||
dump 1 all atom 500 dump.micelle
|
|
||||||
|
|
||||||
reset_timestep 0
|
|
||||||
run 60000
|
|
||||||
Memory usage per processor = 2.79445 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686
|
|
||||||
1000 0.45 -1.9727852 0.0586182 -1.464542 1.9980664
|
|
||||||
2000 0.46082446 -1.977605 0.057039794 -1.4601247 1.726013
|
|
||||||
3000 0.45 -2.0006402 0.05562923 -1.495386 1.511225
|
|
||||||
4000 0.4623338 -2.0091993 0.059138048 -1.4881127 1.3542907
|
|
||||||
5000 0.45 -2.0395585 0.061066034 -1.5288674 1.1830193
|
|
||||||
6000 0.45905159 -2.0634848 0.058991931 -1.5458239 1.1082099
|
|
||||||
7000 0.45 -2.0508705 0.061559594 -1.5396859 1.2020831
|
|
||||||
8000 0.44666556 -2.0397402 0.066632486 -1.5268144 1.2612013
|
|
||||||
9000 0.45034184 -2.03446 0.064174681 -1.5203188 1.1644088
|
|
||||||
10000 0.44920732 -2.0856804 0.059525789 -1.5773216 0.93583471
|
|
||||||
11000 0.45896474 -2.063989 0.064678373 -1.5407284 1.0732096
|
|
||||||
12000 0.45848122 -2.0752398 0.061533665 -1.555607 1.0281395
|
|
||||||
13000 0.46738009 -2.0629007 0.067132245 -1.5287778 0.96711354
|
|
||||||
14000 0.44988856 -2.062354 0.062693783 -1.5501466 1.0123189
|
|
||||||
15000 0.45098377 -2.072531 0.051120563 -1.5708025 0.97044948
|
|
||||||
16000 0.45 -2.1017479 0.064909547 -1.5872134 0.90299146
|
|
||||||
17000 0.4552102 -2.0765865 0.056648474 -1.5651072 0.91280438
|
|
||||||
18000 0.44824933 -2.0828037 0.058978706 -1.5759492 0.92795752
|
|
||||||
19000 0.44079166 -2.0556475 0.059088524 -1.5561347 1.1454216
|
|
||||||
20000 0.44463382 -2.0859907 0.057486911 -1.5842405 0.92599126
|
|
||||||
21000 0.44406551 -2.0826296 0.056776522 -1.5821577 0.99925665
|
|
||||||
22000 0.44911834 -2.0711967 0.059641892 -1.5628107 0.95834342
|
|
||||||
23000 0.43655144 -2.0909928 0.062696368 -1.5921088 0.91119509
|
|
||||||
24000 0.44867934 -2.1018259 0.055592487 -1.597928 0.76348634
|
|
||||||
25000 0.45260844 -2.0937068 0.059149636 -1.5823259 0.89135412
|
|
||||||
26000 0.44898273 -2.1016995 0.066566046 -1.5865249 0.74284381
|
|
||||||
27000 0.43221936 -2.084773 0.062900549 -1.5900132 0.87821534
|
|
||||||
28000 0.46292457 -2.0965745 0.055816359 -1.5782193 0.74158202
|
|
||||||
29000 0.45 -2.1306418 0.063790424 -1.6172264 0.53967764
|
|
||||||
30000 0.44871717 -2.0907319 0.055486729 -1.586902 0.99873528
|
|
||||||
31000 0.46125755 -2.0755203 0.056517719 -1.5581294 0.9347469
|
|
||||||
32000 0.45941056 -2.0914092 0.057505763 -1.5748757 0.89468013
|
|
||||||
33000 0.46026614 -2.0984679 0.056646234 -1.5819391 0.80740251
|
|
||||||
34000 0.46916633 -2.1193229 0.054211886 -1.5963356 0.61039936
|
|
||||||
35000 0.43884901 -2.0922975 0.061924634 -1.5918896 0.79377862
|
|
||||||
36000 0.43947177 -2.0909805 0.053228588 -1.5986464 0.90484301
|
|
||||||
37000 0.45414812 -2.1030789 0.055686423 -1.5936228 0.87060399
|
|
||||||
38000 0.44280127 -2.0908535 0.058003408 -1.5904178 0.8046892
|
|
||||||
39000 0.45516585 -2.1008067 0.058183565 -1.5878366 0.6089312
|
|
||||||
40000 0.43067796 -2.0848319 0.062869447 -1.5916434 0.74412702
|
|
||||||
41000 0.44165418 -2.1259603 0.064019775 -1.6206544 0.6221064
|
|
||||||
42000 0.43982239 -2.1055547 0.064067567 -1.6020312 0.62130789
|
|
||||||
43000 0.46586098 -2.1382757 0.05819116 -1.6146118 0.54791918
|
|
||||||
44000 0.45469796 -2.1328327 0.066699087 -1.6118146 0.52752596
|
|
||||||
45000 0.45358824 -2.1251041 0.063138554 -1.6087553 0.64714368
|
|
||||||
46000 0.44191865 -2.1041137 0.059520035 -1.6030433 0.62417966
|
|
||||||
47000 0.45804456 -2.1075048 0.066124313 -1.5837176 0.82334648
|
|
||||||
48000 0.45700413 -2.1298865 0.065741607 -1.6075216 0.58174639
|
|
||||||
49000 0.45842123 -2.1362735 0.056849019 -1.6213852 0.51934277
|
|
||||||
50000 0.44239274 -2.1182037 0.053635135 -1.6225444 0.59636555
|
|
||||||
51000 0.45869721 -2.1176213 0.059785615 -1.5995207 0.62467419
|
|
||||||
52000 0.45 -2.1136347 0.062713868 -1.6012959 0.71773796
|
|
||||||
53000 0.44480469 -2.1070829 0.061995737 -1.6006531 0.72790523
|
|
||||||
54000 0.45834924 -2.1352139 0.056517736 -1.6207289 0.64257865
|
|
||||||
55000 0.44776128 -2.1167768 0.051321782 -1.6180669 0.52184371
|
|
||||||
56000 0.46087785 -2.1186123 0.059414538 -1.598704 0.72628855
|
|
||||||
57000 0.44514743 -2.1107461 0.062138072 -1.6038315 0.68847034
|
|
||||||
58000 0.44897344 -2.1218568 0.056966905 -1.6162906 0.66787759
|
|
||||||
59000 0.43532599 -2.1262526 0.062848971 -1.6284404 0.61398862
|
|
||||||
60000 0.44623012 -2.105934 0.05919675 -1.600879 0.73556885
|
|
||||||
Loop time of 4.54773 on 4 procs for 60000 steps with 1200 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 2.35982 (51.89)
|
|
||||||
Bond time (%) = 0.144139 (3.16948)
|
|
||||||
Neigh time (%) = 0.498476 (10.961)
|
|
||||||
Comm time (%) = 0.923059 (20.2971)
|
|
||||||
Outpt time (%) = 0.0965258 (2.1225)
|
|
||||||
Other time (%) = 0.525711 (11.5599)
|
|
||||||
|
|
||||||
Nlocal: 300 ave 320 max 287 min
|
|
||||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
|
||||||
Nghost: 218.75 ave 232 max 205 min
|
|
||||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
|
||||||
Neighs: 2461 ave 2617 max 2321 min
|
|
||||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 9844
|
|
||||||
Ave neighs/atom = 8.20333
|
|
||||||
Ave special neighs/atom = 0.5
|
|
||||||
Neighbor list builds = 4879
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,111 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
|
||||||
|
|
||||||
units lj
|
|
||||||
dimension 2
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice sq2 0.8442
|
|
||||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
|
||||||
region box block 0 20 0 20 -0.1 0.1
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 800 atoms
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
velocity all create 5.0 87287 loop geom
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff 1 1 1.0 1.0 2.5
|
|
||||||
pair_modify shift yes
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0 every 1 check yes
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 all enforce2d
|
|
||||||
|
|
||||||
dump 1 all atom 100 dump.min
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
|
|
||||||
run 1000
|
|
||||||
Memory usage per processor = 2.06282 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 5 -2.461717 0 2.532033 5.0190509
|
|
||||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
|
||||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
|
||||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
|
||||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
|
||||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
|
||||||
600 3.3888915 -0.85213741 0 2.532518 15.162759
|
|
||||||
700 3.2123662 -0.67642106 0 2.5319297 16.310578
|
|
||||||
800 3.3016847 -0.76574936 0 2.5318082 15.639067
|
|
||||||
900 3.463125 -0.92707601 0 2.5317201 14.770608
|
|
||||||
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
|
|
||||||
Loop time of 0.202955 on 1 procs for 1000 steps with 800 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.127084 (62.6168)
|
|
||||||
Neigh time (%) = 0.0454805 (22.4091)
|
|
||||||
Comm time (%) = 0.00529456 (2.60874)
|
|
||||||
Outpt time (%) = 0.00619006 (3.04997)
|
|
||||||
Other time (%) = 0.0189059 (9.31531)
|
|
||||||
|
|
||||||
Nlocal: 800 ave 800 max 800 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 316 ave 316 max 316 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 7747 ave 7747 max 7747 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 7747
|
|
||||||
Ave neighs/atom = 9.68375
|
|
||||||
Neighbor list builds = 203
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
neigh_modify delay 0 every 1 check yes
|
|
||||||
|
|
||||||
dump_modify 1 every 25
|
|
||||||
thermo 50
|
|
||||||
minimize 1.0e-6 0.001 1000 10000
|
|
||||||
Memory usage per processor = 2.74947 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
|
|
||||||
1050 3.3134849 -2.808351 0 0.50099208 1.7334413
|
|
||||||
1100 3.3134849 -2.8586611 0 0.45068195 1.6058414
|
|
||||||
1150 3.3134849 -2.8712625 0 0.43808058 1.6049732
|
|
||||||
1200 3.3134849 -2.8785429 0 0.43080018 1.5883814
|
|
||||||
1250 3.3134849 -2.8832131 0 0.42612994 1.6155122
|
|
||||||
1300 3.3134849 -2.8882533 0 0.42108976 1.6323994
|
|
||||||
1350 3.3134849 -2.8953262 0 0.41401689 1.5991374
|
|
||||||
1365 3.3134849 -2.895477 0 0.41386606 1.5988878
|
|
||||||
Loop time of 0.287008 on 1 procs for 365 steps with 800 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-0.778347402608 -2.89547454669 -2.89547702741
|
|
||||||
Force two-norm initial, final = 1921.37 0.684479
|
|
||||||
Force max component initial, final = 298.456 0.229696
|
|
||||||
Final line search alpha, max atom move = 0.00501944 0.00115295
|
|
||||||
Iterations, force evaluations = 365 1305
|
|
||||||
|
|
||||||
Pair time (%) = 0.23213 (80.8794)
|
|
||||||
Neigh time (%) = 0.0182872 (6.37167)
|
|
||||||
Comm time (%) = 0.00441384 (1.53788)
|
|
||||||
Outpt time (%) = 0.00858235 (2.99029)
|
|
||||||
Other time (%) = 0.0235941 (8.22073)
|
|
||||||
|
|
||||||
Nlocal: 800 ave 800 max 800 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 319 ave 319 max 319 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 7040 ave 7040 max 7040 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 7040
|
|
||||||
Ave neighs/atom = 8.8
|
|
||||||
Neighbor list builds = 83
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,111 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
|
||||||
|
|
||||||
units lj
|
|
||||||
dimension 2
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice sq2 0.8442
|
|
||||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
|
||||||
region box block 0 20 0 20 -0.1 0.1
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 800 atoms
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
velocity all create 5.0 87287 loop geom
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff 1 1 1.0 1.0 2.5
|
|
||||||
pair_modify shift yes
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0 every 1 check yes
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 all enforce2d
|
|
||||||
|
|
||||||
dump 1 all atom 100 dump.min
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
|
|
||||||
run 1000
|
|
||||||
Memory usage per processor = 2.06114 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 5 -2.461717 0 2.532033 5.0190509
|
|
||||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
|
||||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
|
||||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
|
||||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
|
||||||
500 3.3136052 -0.77935264 0 2.5301106 15.833296
|
|
||||||
600 3.3888915 -0.85213742 0 2.532518 15.162759
|
|
||||||
700 3.2123632 -0.67641807 0 2.5319297 16.310592
|
|
||||||
800 3.3016497 -0.76571656 0 2.531806 15.639198
|
|
||||||
900 3.4621454 -0.9260857 0 2.531732 14.772965
|
|
||||||
1000 3.2803075 -0.74465936 0 2.5315477 15.835597
|
|
||||||
Loop time of 0.0822566 on 4 procs for 1000 steps with 800 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.032889 (39.9834)
|
|
||||||
Neigh time (%) = 0.0120565 (14.6572)
|
|
||||||
Comm time (%) = 0.0212089 (25.7839)
|
|
||||||
Outpt time (%) = 0.00666136 (8.09826)
|
|
||||||
Other time (%) = 0.00944078 (11.4772)
|
|
||||||
|
|
||||||
Nlocal: 200 ave 202 max 198 min
|
|
||||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
|
||||||
Nghost: 170.25 ave 176 max 167 min
|
|
||||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
|
||||||
Neighs: 1936.75 ave 1963 max 1896 min
|
|
||||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
|
||||||
|
|
||||||
Total # of neighbors = 7747
|
|
||||||
Ave neighs/atom = 9.68375
|
|
||||||
Neighbor list builds = 203
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
neigh_modify delay 0 every 1 check yes
|
|
||||||
|
|
||||||
dump_modify 1 every 25
|
|
||||||
thermo 50
|
|
||||||
minimize 1.0e-6 0.001 1000 10000
|
|
||||||
Memory usage per processor = 2.74779 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
1000 3.2803075 -0.74465936 0 2.5315477 15.835597
|
|
||||||
1050 3.2803075 -2.8198371 0 0.45636995 1.6553949
|
|
||||||
1100 3.2803075 -2.8554989 0 0.42070813 1.6571551
|
|
||||||
1150 3.2803075 -2.8646695 0 0.41153758 1.7045388
|
|
||||||
1200 3.2803075 -2.8688213 0 0.40738582 1.6922085
|
|
||||||
1250 3.2803075 -2.8764988 0 0.39970826 1.6948532
|
|
||||||
1300 3.2803075 -2.8776606 0 0.39854651 1.6821387
|
|
||||||
1350 3.2803075 -2.8789379 0 0.39726915 1.6715024
|
|
||||||
1365 3.2803075 -2.879076 0 0.3971311 1.66923
|
|
||||||
Loop time of 0.117383 on 4 procs for 365 steps with 800 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-0.744659361981 -2.87907436106 -2.8790759758
|
|
||||||
Force two-norm initial, final = 2006.88 0.477401
|
|
||||||
Force max component initial, final = 395.193 0.0879763
|
|
||||||
Final line search alpha, max atom move = 0.00334856 0.000294593
|
|
||||||
Iterations, force evaluations = 365 1437
|
|
||||||
|
|
||||||
Pair time (%) = 0.0659144 (56.1533)
|
|
||||||
Neigh time (%) = 0.00463283 (3.94676)
|
|
||||||
Comm time (%) = 0.0184944 (15.7556)
|
|
||||||
Outpt time (%) = 0.00752294 (6.40888)
|
|
||||||
Other time (%) = 0.0208185 (17.7355)
|
|
||||||
|
|
||||||
Nlocal: 200 ave 204 max 194 min
|
|
||||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
|
||||||
Nghost: 171.75 ave 173 max 170 min
|
|
||||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
|
||||||
Neighs: 1762.75 ave 1797 max 1711 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 7051
|
|
||||||
Ave neighs/atom = 8.81375
|
|
||||||
Neighbor list builds = 78
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,352 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
|
||||||
|
|
||||||
units lj
|
|
||||||
dimension 2
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice sq2 0.8442
|
|
||||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
|
||||||
region box block 0 20 0 20 -0.1 0.1
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 800 atoms
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
velocity all create 5.0 87287 loop geom
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff 1 1 1.0 1.0 2.5
|
|
||||||
pair_modify shift yes
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0 every 1 check yes
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 all enforce2d
|
|
||||||
|
|
||||||
dump 1 all atom 100 dump.min
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
|
|
||||||
run 1000
|
|
||||||
Memory usage per processor = 2.06282 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 5 -2.461717 0 2.532033 5.0190509
|
|
||||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
|
||||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
|
||||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
|
||||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
|
||||||
500 3.3136052 -0.77935263 0 2.5301106 15.833296
|
|
||||||
600 3.3888915 -0.85213741 0 2.532518 15.162759
|
|
||||||
700 3.2123662 -0.67642106 0 2.5319297 16.310578
|
|
||||||
800 3.3016847 -0.76574936 0 2.5318082 15.639067
|
|
||||||
900 3.463125 -0.92707601 0 2.5317201 14.770608
|
|
||||||
1000 3.3134849 -0.7783474 0 2.5309957 15.658702
|
|
||||||
Loop time of 0.202823 on 1 procs for 1000 steps with 800 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.12714 (62.6852)
|
|
||||||
Neigh time (%) = 0.0455041 (22.4354)
|
|
||||||
Comm time (%) = 0.0052371 (2.58211)
|
|
||||||
Outpt time (%) = 0.00616384 (3.03902)
|
|
||||||
Other time (%) = 0.0187778 (9.25825)
|
|
||||||
|
|
||||||
Nlocal: 800 ave 800 max 800 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 316 ave 316 max 316 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 7747 ave 7747 max 7747 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 7747
|
|
||||||
Ave neighs/atom = 9.68375
|
|
||||||
Neighbor list builds = 203
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
neigh_modify delay 0 every 1 check yes
|
|
||||||
|
|
||||||
|
|
||||||
velocity all create 0.0 1
|
|
||||||
dump_modify 1 every 25
|
|
||||||
thermo 50
|
|
||||||
minimize 1.0e-6 0.001 1000 10000
|
|
||||||
Memory usage per processor = 2.74947 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
1000 0 -0.7783474 0 -0.7783474 12.864955
|
|
||||||
1050 0 -2.808351 0 -2.808351 -1.0603061
|
|
||||||
1100 0 -2.8586611 0 -2.8586611 -1.1879061
|
|
||||||
1150 0 -2.8712625 0 -2.8712625 -1.1887742
|
|
||||||
1200 0 -2.8785429 0 -2.8785429 -1.205366
|
|
||||||
1250 0 -2.8832131 0 -2.8832131 -1.1782352
|
|
||||||
1300 0 -2.8882533 0 -2.8882533 -1.1613481
|
|
||||||
1350 0 -2.8953262 0 -2.8953262 -1.19461
|
|
||||||
1365 0 -2.895477 0 -2.895477 -1.1948596
|
|
||||||
Loop time of 0.286365 on 1 procs for 365 steps with 800 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-0.778347402608 -2.89547454669 -2.89547702741
|
|
||||||
Force two-norm initial, final = 1921.37 0.684479
|
|
||||||
Force max component initial, final = 298.456 0.229696
|
|
||||||
Final line search alpha, max atom move = 0.00501944 0.00115295
|
|
||||||
Iterations, force evaluations = 365 1305
|
|
||||||
|
|
||||||
Pair time (%) = 0.231558 (80.861)
|
|
||||||
Neigh time (%) = 0.018275 (6.38172)
|
|
||||||
Comm time (%) = 0.00431538 (1.50695)
|
|
||||||
Outpt time (%) = 0.00861835 (3.00957)
|
|
||||||
Other time (%) = 0.0235987 (8.24077)
|
|
||||||
|
|
||||||
Nlocal: 800 ave 800 max 800 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 319 ave 319 max 319 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 7040 ave 7040 max 7040 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 7040
|
|
||||||
Ave neighs/atom = 8.8
|
|
||||||
Neighbor list builds = 83
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100
|
|
||||||
|
|
||||||
thermo_style custom step temp pe pxx pyy pxy
|
|
||||||
|
|
||||||
min_modify line quadratic
|
|
||||||
minimize 0.0 1.0e-6 10000 100000
|
|
||||||
Memory usage per processor = 2.74947 Mbytes
|
|
||||||
Step Temp PotEng Pxx Pyy Pxy
|
|
||||||
1365 0 -2.895477 -1.2253391 -1.16438 0.0029844696
|
|
||||||
1400 0 -2.9030976 -1.037803 -0.93005749 0.0031404612
|
|
||||||
1450 0 -2.9111551 -0.7499331 -0.56417894 0.0034000612
|
|
||||||
1500 0 -2.9156371 -0.43928981 -0.16010757 0.0035245948
|
|
||||||
1550 0 -2.9163428 -0.10594305 0.28509585 0.0032633165
|
|
||||||
1600 0 -2.9130905 0.24756873 0.77173179 0.0031641803
|
|
||||||
1650 0 -2.9057825 0.61404479 1.3012733 0.0027648207
|
|
||||||
1700 0 -2.89482 0.95908927 1.8613816 0.0019393979
|
|
||||||
1750 0 -2.8933049 0.99529993 1.9941577 0.0021678943
|
|
||||||
1800 0 -2.8939511 1.0012795 2.0015661 0.0031356568
|
|
||||||
1850 0 -2.8950515 0.9885657 1.9848225 0.0042714138
|
|
||||||
1900 0 -2.8955548 1.0043227 2.0056317 0.0057590594
|
|
||||||
1950 0 -2.8962734 1.0022958 2.003091 0.0067349808
|
|
||||||
2000 0 -2.8971275 0.9931408 1.9913265 0.0073647859
|
|
||||||
2050 0 -2.8974953 0.99305637 1.98895 0.0076449594
|
|
||||||
2100 0 -2.897625 0.99141237 1.9951979 0.0076099706
|
|
||||||
2150 0 -2.8978589 0.99614462 1.9926458 0.0077325835
|
|
||||||
2200 0 -2.8981266 0.99176161 1.9904497 0.0077484915
|
|
||||||
2250 0 -2.8982497 0.99558977 1.9926392 0.0077121837
|
|
||||||
2300 0 -2.8985369 0.99066798 1.9882943 0.0076202125
|
|
||||||
2350 0 -2.8986352 0.9942664 1.9906635 0.0072762859
|
|
||||||
2400 0 -2.8988022 0.99146069 1.9908564 0.0070241888
|
|
||||||
2450 0 -2.8989158 0.99516649 1.9915587 0.0068829039
|
|
||||||
2500 0 -2.8990911 0.9915646 1.9907668 0.0066581668
|
|
||||||
2550 0 -2.8991871 0.99532047 1.9918817 0.006382668
|
|
||||||
2600 0 -2.8993486 0.99183872 1.9914592 0.0060681416
|
|
||||||
2650 0 -2.899448 0.99547541 1.9920191 0.0058402105
|
|
||||||
2700 0 -2.8996068 0.99193191 1.9912528 0.0055426972
|
|
||||||
2750 0 -2.8996874 0.99546923 1.9921572 0.0050653671
|
|
||||||
2800 0 -2.8998406 0.99197237 1.9913804 0.0046697215
|
|
||||||
2850 0 -2.8999222 0.99559066 1.992314 0.0042365844
|
|
||||||
2900 0 -2.9000779 0.99222254 1.9916219 0.0038259745
|
|
||||||
2950 0 -2.9001638 0.99571698 1.9924536 0.003472226
|
|
||||||
3000 0 -2.9003157 0.99232832 1.9918649 0.003058491
|
|
||||||
3050 0 -2.9004128 0.99559345 1.9924259 0.0028157008
|
|
||||||
3100 0 -2.9005359 0.99256602 1.9929372 0.0025313906
|
|
||||||
3150 0 -2.900648 0.99621425 1.9929077 0.0022715594
|
|
||||||
3200 0 -2.900821 0.99255795 1.9919287 0.0019588961
|
|
||||||
3250 0 -2.9009336 0.99564849 1.9925536 0.0017431269
|
|
||||||
3300 0 -2.9010948 0.99272999 1.9924543 0.0015162674
|
|
||||||
3350 0 -2.9012292 0.9956649 1.9926704 0.0015289566
|
|
||||||
3400 0 -2.9014175 0.99281944 1.9922749 0.0014151321
|
|
||||||
3450 0 -2.9015604 0.99612848 1.9930717 0.0014874993
|
|
||||||
3500 0 -2.9017768 0.99283735 1.9924579 0.001562883
|
|
||||||
3550 0 -2.9019617 0.99567844 1.9926026 0.0017342061
|
|
||||||
3600 0 -2.902198 0.99282006 1.9921791 0.0019547622
|
|
||||||
3650 0 -2.9023908 0.99608265 1.9931926 0.002215163
|
|
||||||
3700 0 -2.9026678 0.99286877 1.9923654 0.0024753338
|
|
||||||
3750 0 -2.9028992 0.99600861 1.9930144 0.0028529718
|
|
||||||
3800 0 -2.9032155 0.99257097 1.9910651 0.0032303558
|
|
||||||
3850 0 -2.9034183 0.99620478 1.9935804 0.0036325923
|
|
||||||
3900 0 -2.9037443 0.99287324 1.9924736 0.0040585391
|
|
||||||
3950 0 -2.904025 0.9958276 1.9929886 0.0045308105
|
|
||||||
4000 0 -2.9043638 0.99280556 1.9924234 0.0049859237
|
|
||||||
4050 0 -2.9046617 0.99582527 1.9929274 0.0055129234
|
|
||||||
4100 0 -2.9050302 0.9926886 1.9920078 0.0059846996
|
|
||||||
4150 0 -2.9053294 0.9961847 1.9933666 0.0066656521
|
|
||||||
4200 0 -2.9057229 0.99281574 1.9923661 0.0073779251
|
|
||||||
4250 0 -2.9060488 0.99589526 1.9932547 0.0081443757
|
|
||||||
4300 0 -2.9064542 0.99285449 1.9923723 0.0089062547
|
|
||||||
4350 0 -2.9068054 0.9960413 1.9933722 0.010078361
|
|
||||||
4400 0 -2.9072435 0.99291584 1.9923151 0.011483392
|
|
||||||
4450 0 -2.9076347 0.99613857 1.9936336 0.013242664
|
|
||||||
4500 0 -2.9081171 0.99298997 1.9930253 0.01529874
|
|
||||||
4550 0 -2.9085768 0.99623069 1.9935791 0.018049067
|
|
||||||
4600 0 -2.9091216 0.99323445 1.9926588 0.021167236
|
|
||||||
4650 0 -2.9096005 0.99592923 1.9929534 0.024673039
|
|
||||||
4700 0 -2.9100899 0.99317072 1.9926721 0.027966732
|
|
||||||
4750 0 -2.9105316 0.99566334 1.9927923 0.031385416
|
|
||||||
4800 0 -2.9109846 0.9931913 1.9929214 0.034620897
|
|
||||||
4850 0 -2.9114035 0.99565744 1.9930947 0.03790758
|
|
||||||
4900 0 -2.9118616 0.993285 1.9931759 0.041031177
|
|
||||||
4950 0 -2.9123267 0.99606745 1.9935959 0.044729933
|
|
||||||
5000 0 -2.9127996 0.9990062 1.9957078 0.049138935
|
|
||||||
5050 0 -2.9132115 0.99978484 1.9924929 0.052329472
|
|
||||||
5100 0 -2.9133625 1.0024495 2.0024917 0.055574393
|
|
||||||
5150 0 -2.9138916 0.99874483 1.9956823 0.058956101
|
|
||||||
5200 0 -2.9142948 0.99375881 1.9911174 0.061331164
|
|
||||||
5250 0 -2.9148611 0.99363549 1.996526 0.065995974
|
|
||||||
5300 0 -2.9149835 1.0020569 2.0021942 0.067663045
|
|
||||||
5350 0 -2.9156095 0.998859 1.9959547 0.069858837
|
|
||||||
5400 0 -2.9160052 1.005639 2.0021373 0.071715223
|
|
||||||
5450 0 -2.9164495 0.99706096 1.9922081 0.071941888
|
|
||||||
5500 0 -2.9163204 1.0090495 2.0080766 0.072399968
|
|
||||||
5550 0 -2.9168919 0.99651099 1.9996067 0.072534064
|
|
||||||
5600 0 -2.9175462 0.99659763 1.9966921 0.072957779
|
|
||||||
5650 0 -2.9179285 0.99738806 1.998678 0.073220148
|
|
||||||
5700 0 -2.918451 0.99461628 1.995391 0.073118338
|
|
||||||
5750 0 -2.9189092 0.99499165 1.9980806 0.073042328
|
|
||||||
5800 0 -2.9194799 0.99624278 1.9937132 0.07304114
|
|
||||||
5850 0 -2.9198635 0.99577891 1.9980989 0.072620138
|
|
||||||
5900 0 -2.9203934 0.99891965 1.9928659 0.072366
|
|
||||||
5950 0 -2.9209722 0.99340181 1.9923689 0.071641881
|
|
||||||
6000 0 -2.9214463 0.99457938 1.9912102 0.071016324
|
|
||||||
6050 0 -2.9220308 1.0008602 1.9970241 0.070278563
|
|
||||||
6100 0 -2.9226893 0.99792151 1.9932307 0.06943713
|
|
||||||
6150 0 -2.9235098 0.99227063 1.9897419 0.068465698
|
|
||||||
6200 0 -2.9237506 1.0038087 2.0025404 0.068249883
|
|
||||||
6250 0 -2.9244281 1.0005718 2.0021021 0.067990601
|
|
||||||
6300 0 -2.9249697 1.0062933 2.0090234 0.068250892
|
|
||||||
6350 0 -2.9257154 1.0030034 2.0036477 0.068940394
|
|
||||||
6400 0 -2.9262715 1.0050738 2.0055581 0.070006764
|
|
||||||
6450 0 -2.9269133 1.0047577 2.0044087 0.071788673
|
|
||||||
6500 0 -2.9273289 1.0033446 2.0072672 0.073499832
|
|
||||||
6550 0 -2.9283266 1.0076677 2.0030225 0.077667056
|
|
||||||
6600 0 -2.9287195 1.0030896 1.9975323 0.078905039
|
|
||||||
6650 0 -2.9290562 0.99432984 1.9996725 0.080216144
|
|
||||||
6700 0 -2.9290598 1.0104194 2.008212 0.081793986
|
|
||||||
6750 0 -2.9294974 0.99403196 2.00267 0.082537245
|
|
||||||
6800 0 -2.9300151 1.005569 2.0036333 0.085755451
|
|
||||||
6850 0 -2.9306019 0.99370379 1.9890889 0.086730188
|
|
||||||
6900 0 -2.9308139 0.99041002 1.9921336 0.08778407
|
|
||||||
6950 0 -2.9309773 0.99599112 1.9922988 0.08894069
|
|
||||||
7000 0 -2.9311928 0.99338451 1.9951543 0.090125744
|
|
||||||
7050 0 -2.9313893 0.9958889 1.9993482 0.091686979
|
|
||||||
7100 0 -2.9313303 1.00816 2.0100033 0.093067025
|
|
||||||
7150 0 -2.9317699 1.0047236 1.997872 0.09423765
|
|
||||||
7200 0 -2.9321227 0.9975045 1.9946848 0.095521143
|
|
||||||
7250 0 -2.9323823 0.98848428 1.9928746 0.096368983
|
|
||||||
7300 0 -2.9322751 1.0015163 2.004104 0.097830982
|
|
||||||
7350 0 -2.9326179 0.99601059 1.9965114 0.098806079
|
|
||||||
7400 0 -2.9326943 1.0052615 2.0013723 0.10039937
|
|
||||||
7450 0 -2.9329323 1.0012091 2.001249 0.10169285
|
|
||||||
7500 0 -2.933212 1.0036193 1.9987958 0.10340044
|
|
||||||
7550 0 -2.9336561 0.99284287 1.9967039 0.10526363
|
|
||||||
7600 0 -2.9339919 1.0037499 2.0078067 0.10921457
|
|
||||||
7650 0 -2.9348858 0.99864397 1.9937474 0.11311047
|
|
||||||
7700 0 -2.9351291 1.0004878 2.0038588 0.11587001
|
|
||||||
7750 0 -2.9354359 1.0037756 2.0057263 0.1182476
|
|
||||||
7800 0 -2.9357784 1.0044561 2.0038243 0.12009711
|
|
||||||
7850 0 -2.9360208 1.0065102 2.0058248 0.12185984
|
|
||||||
7900 0 -2.9363878 1.0030446 2.0047489 0.12359256
|
|
||||||
7950 0 -2.936912 1.0011868 2.0015998 0.12594296
|
|
||||||
8000 0 -2.9374852 0.99365742 1.9935081 0.12745547
|
|
||||||
8050 0 -2.9378124 0.99341101 1.9923754 0.12864518
|
|
||||||
8100 0 -2.9381419 0.99415804 1.9938563 0.1300876
|
|
||||||
8150 0 -2.938484 0.99660796 1.9931718 0.13139602
|
|
||||||
8200 0 -2.9387718 0.99901598 1.9954096 0.13237231
|
|
||||||
8250 0 -2.9390715 0.99505194 1.996006 0.13307938
|
|
||||||
8300 0 -2.939423 0.99385933 1.9956476 0.13395986
|
|
||||||
8350 0 -2.9397799 0.99480714 1.9917444 0.13496967
|
|
||||||
8400 0 -2.9401728 0.99282971 1.9926565 0.13599307
|
|
||||||
8450 0 -2.9404807 0.99773074 1.9927352 0.13715329
|
|
||||||
8500 0 -2.9408624 0.99302383 1.9923586 0.13797646
|
|
||||||
8550 0 -2.9412431 0.99552116 1.9926935 0.13916828
|
|
||||||
8600 0 -2.9415984 0.99318371 1.99432 0.13996321
|
|
||||||
8650 0 -2.9420325 0.99392787 1.9914978 0.14111571
|
|
||||||
8700 0 -2.9423194 0.99346973 1.9931288 0.14199262
|
|
||||||
8750 0 -2.9426423 0.99354643 1.9934267 0.14292686
|
|
||||||
8800 0 -2.9429109 0.99340612 1.9946868 0.14374725
|
|
||||||
8850 0 -2.943365 0.99056338 1.9888312 0.14479857
|
|
||||||
8900 0 -2.9436688 0.99589617 1.9932265 0.14623597
|
|
||||||
8950 0 -2.9442012 0.99350323 1.9930137 0.14787782
|
|
||||||
9000 0 -2.9448056 0.99605027 1.9935613 0.15036262
|
|
||||||
9050 0 -2.9457 0.9937002 1.9933526 0.15430149
|
|
||||||
9100 0 -2.9461435 0.99743873 1.9955187 0.15685614
|
|
||||||
9150 0 -2.9466789 0.99777376 1.9920466 0.1591211
|
|
||||||
9200 0 -2.9469111 0.99313958 1.9943908 0.16003968
|
|
||||||
9250 0 -2.9469552 1.0056783 2.0016512 0.16137227
|
|
||||||
9300 0 -2.9472939 1.0017975 1.9989921 0.16215333
|
|
||||||
9350 0 -2.9475134 0.99805495 2.0059438 0.16298775
|
|
||||||
9400 0 -2.9477067 1.0051775 2.0062197 0.16391539
|
|
||||||
9450 0 -2.9479111 0.99831145 2.0047546 0.16407774
|
|
||||||
9500 0 -2.9482447 0.99930603 1.9963738 0.16447053
|
|
||||||
9550 0 -2.948327 1.0101585 2.0000122 0.16506399
|
|
||||||
9600 0 -2.9488093 0.99066285 1.9949896 0.1644946
|
|
||||||
9650 0 -2.9495068 1.0060732 1.998603 0.16487638
|
|
||||||
9700 0 -2.9498927 0.99416934 1.993023 0.16431692
|
|
||||||
9750 0 -2.9501915 0.99794357 1.9977593 0.16409568
|
|
||||||
9800 0 -2.9503301 1.0013601 2.0015327 0.16394552
|
|
||||||
9850 0 -2.9509928 0.99540881 1.9906278 0.16340106
|
|
||||||
9900 0 -2.9510973 1.0028842 1.9950601 0.16326575
|
|
||||||
9950 0 -2.9513759 0.98845981 1.996388 0.16215709
|
|
||||||
10000 0 -2.9520177 0.99596367 1.9897363 0.16157811
|
|
||||||
10050 0 -2.9522468 0.99679581 2.0001656 0.16070069
|
|
||||||
10100 0 -2.9524726 1.0022967 2.0041742 0.16051775
|
|
||||||
10150 0 -2.9533965 1.0066965 2.0041661 0.15987033
|
|
||||||
10200 0 -2.95372 1.0064187 2.0080976 0.15944129
|
|
||||||
10250 0 -2.9542481 1.00212 2.003804 0.15894079
|
|
||||||
10300 0 -2.9547387 1.0002364 2.0030264 0.15845404
|
|
||||||
10350 0 -2.9550625 1.0023699 2.0048795 0.15811212
|
|
||||||
10400 0 -2.9555375 1.0057419 2.0057972 0.15758359
|
|
||||||
10450 0 -2.9558283 1.0068905 2.0070409 0.15712094
|
|
||||||
10500 0 -2.9564079 1.0054007 2.006672 0.1561737
|
|
||||||
10550 0 -2.9570593 1.0026508 2.0042346 0.1552457
|
|
||||||
10600 0 -2.9574214 1.0059383 2.0058107 0.15489731
|
|
||||||
10650 0 -2.9577546 1.005882 2.0057875 0.15467861
|
|
||||||
10700 0 -2.9581171 1.0052836 2.0050208 0.15448129
|
|
||||||
10750 0 -2.9584536 1.0060913 2.0077875 0.1542476
|
|
||||||
10800 0 -2.9588969 1.0015916 2.0047995 0.15397106
|
|
||||||
10850 0 -2.9593001 1.0001643 2.0022744 0.15384155
|
|
||||||
10900 0 -2.9596522 1.0060791 2.0077143 0.15364284
|
|
||||||
10950 0 -2.9601255 1.0049537 2.0052504 0.15341378
|
|
||||||
11000 0 -2.9604759 1.0054856 2.0067028 0.15320131
|
|
||||||
11050 0 -2.9610382 1.0052597 2.0063512 0.15273334
|
|
||||||
11100 0 -2.9618788 1.0029076 2.0053227 0.15159317
|
|
||||||
11150 0 -2.9623432 1.0053897 2.0059129 0.1505748
|
|
||||||
11200 0 -2.9628034 1.0059443 2.0077882 0.14932624
|
|
||||||
11250 0 -2.9633145 1.0049694 2.0084286 0.14765038
|
|
||||||
11300 0 -2.9639729 0.99732434 1.9995257 0.145922
|
|
||||||
11350 0 -2.964303 1.0049486 2.000248 0.14460607
|
|
||||||
11365 0 -2.9643087 1.0049729 2.0053533 0.14403899
|
|
||||||
Loop time of 2.83502 on 1 procs for 10000 steps with 800 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = max iterations
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-2.89547702741 -2.96460328213 -2.96430868154
|
|
||||||
Force two-norm initial, final = 3665.97 9.17614
|
|
||||||
Force max component initial, final = 2998.7 4.66725
|
|
||||||
Final line search alpha, max atom move = 3.63787e-05 0.000169788
|
|
||||||
Iterations, force evaluations = 10000 10013
|
|
||||||
|
|
||||||
Pair time (%) = 1.92875 (68.033)
|
|
||||||
Neigh time (%) = 0.00763345 (0.269255)
|
|
||||||
Comm time (%) = 0.0281737 (0.993773)
|
|
||||||
Outpt time (%) = 0.247626 (8.73452)
|
|
||||||
Other time (%) = 0.622838 (21.9694)
|
|
||||||
|
|
||||||
Nlocal: 800 ave 800 max 800 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 329 ave 329 max 329 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 7348 ave 7348 max 7348 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 7348
|
|
||||||
Ave neighs/atom = 9.185
|
|
||||||
Neighbor list builds = 34
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,352 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d Lennard-Jones melt and subsequent energy minimization
|
|
||||||
|
|
||||||
units lj
|
|
||||||
dimension 2
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
lattice sq2 0.8442
|
|
||||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
|
||||||
region box block 0 20 0 20 -0.1 0.1
|
|
||||||
create_box 1 box
|
|
||||||
Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 800 atoms
|
|
||||||
mass 1 1.0
|
|
||||||
|
|
||||||
velocity all create 5.0 87287 loop geom
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff 1 1 1.0 1.0 2.5
|
|
||||||
pair_modify shift yes
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0 every 1 check yes
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 all enforce2d
|
|
||||||
|
|
||||||
dump 1 all atom 100 dump.min
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
|
|
||||||
run 1000
|
|
||||||
Memory usage per processor = 2.06114 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 5 -2.461717 0 2.532033 5.0190509
|
|
||||||
100 3.2788864 -0.74311698 0 2.5316708 15.912832
|
|
||||||
200 3.3041082 -0.77000277 0 2.5299752 15.602653
|
|
||||||
300 3.3840228 -0.84859211 0 2.5312006 15.188203
|
|
||||||
400 3.3916063 -0.85694601 0 2.5304208 15.383853
|
|
||||||
500 3.3136052 -0.77935264 0 2.5301106 15.833296
|
|
||||||
600 3.3888915 -0.85213742 0 2.532518 15.162759
|
|
||||||
700 3.2123632 -0.67641807 0 2.5319297 16.310592
|
|
||||||
800 3.3016497 -0.76571656 0 2.531806 15.639198
|
|
||||||
900 3.4621454 -0.9260857 0 2.531732 14.772965
|
|
||||||
1000 3.2803075 -0.74465936 0 2.5315477 15.835597
|
|
||||||
Loop time of 0.0715443 on 4 procs for 1000 steps with 800 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0323449 (45.2097)
|
|
||||||
Neigh time (%) = 0.0118631 (16.5815)
|
|
||||||
Comm time (%) = 0.0133407 (18.6468)
|
|
||||||
Outpt time (%) = 0.00649107 (9.07279)
|
|
||||||
Other time (%) = 0.00750446 (10.4893)
|
|
||||||
|
|
||||||
Nlocal: 200 ave 202 max 198 min
|
|
||||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
|
||||||
Nghost: 170.25 ave 176 max 167 min
|
|
||||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
|
||||||
Neighs: 1936.75 ave 1963 max 1896 min
|
|
||||||
Histogram: 1 0 0 0 0 1 0 0 1 1
|
|
||||||
|
|
||||||
Total # of neighbors = 7747
|
|
||||||
Ave neighs/atom = 9.68375
|
|
||||||
Neighbor list builds = 203
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
neigh_modify delay 0 every 1 check yes
|
|
||||||
|
|
||||||
|
|
||||||
velocity all create 0.0 1
|
|
||||||
dump_modify 1 every 25
|
|
||||||
thermo 50
|
|
||||||
minimize 1.0e-6 0.001 1000 10000
|
|
||||||
Memory usage per processor = 2.74779 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
1000 0 -0.74465936 0 -0.74465936 13.069823
|
|
||||||
1050 0 -2.8198371 0 -2.8198371 -1.1103791
|
|
||||||
1100 0 -2.8554989 0 -2.8554989 -1.1086189
|
|
||||||
1150 0 -2.8646695 0 -2.8646695 -1.0612352
|
|
||||||
1200 0 -2.8688213 0 -2.8688213 -1.0735655
|
|
||||||
1250 0 -2.8764988 0 -2.8764988 -1.0709208
|
|
||||||
1300 0 -2.8776606 0 -2.8776606 -1.0836353
|
|
||||||
1350 0 -2.8789379 0 -2.8789379 -1.0942716
|
|
||||||
1365 0 -2.879076 0 -2.879076 -1.096544
|
|
||||||
Loop time of 0.11008 on 4 procs for 365 steps with 800 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = energy tolerance
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-0.744659361981 -2.87907436106 -2.8790759758
|
|
||||||
Force two-norm initial, final = 2006.88 0.477401
|
|
||||||
Force max component initial, final = 395.193 0.0879763
|
|
||||||
Final line search alpha, max atom move = 0.00334856 0.000294593
|
|
||||||
Iterations, force evaluations = 365 1437
|
|
||||||
|
|
||||||
Pair time (%) = 0.0649455 (58.9985)
|
|
||||||
Neigh time (%) = 0.00446945 (4.06019)
|
|
||||||
Comm time (%) = 0.0151595 (13.7714)
|
|
||||||
Outpt time (%) = 0.00723684 (6.57416)
|
|
||||||
Other time (%) = 0.0182686 (16.5958)
|
|
||||||
|
|
||||||
Nlocal: 200 ave 204 max 194 min
|
|
||||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
|
||||||
Nghost: 171.75 ave 173 max 170 min
|
|
||||||
Histogram: 1 0 0 1 0 0 0 0 0 2
|
|
||||||
Neighs: 1762.75 ave 1797 max 1711 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 7051
|
|
||||||
Ave neighs/atom = 8.81375
|
|
||||||
Neighbor list builds = 78
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100
|
|
||||||
|
|
||||||
thermo_style custom step temp pe pxx pyy pxy
|
|
||||||
|
|
||||||
min_modify line quadratic
|
|
||||||
minimize 0.0 1.0e-6 10000 100000
|
|
||||||
Memory usage per processor = 2.74779 Mbytes
|
|
||||||
Step Temp PotEng Pxx Pyy Pxy
|
|
||||||
1365 0 -2.879076 -1.0493949 -1.1436932 0.037565201
|
|
||||||
1400 0 -2.8859021 -0.86433583 -0.91383427 0.038857701
|
|
||||||
1450 0 -2.8929425 -0.58254768 -0.55566103 0.040538566
|
|
||||||
1500 0 -2.8965978 -0.28286668 -0.1626189 0.042018049
|
|
||||||
1550 0 -2.8967407 0.032456402 0.26748547 0.043240071
|
|
||||||
1600 0 -2.8932955 0.35812302 0.7335883 0.044447837
|
|
||||||
1650 0 -2.8863237 0.682558 1.2350215 0.044882248
|
|
||||||
1700 0 -2.8764383 0.96551454 1.7560104 0.044121022
|
|
||||||
1750 0 -2.8722126 1.0007211 2.001659 0.040886669
|
|
||||||
1800 0 -2.8731947 0.99598883 1.9944489 0.039649372
|
|
||||||
1850 0 -2.8735769 1.0019679 2.0025324 0.038214836
|
|
||||||
1900 0 -2.8740924 1.0039028 2.0049661 0.0364131
|
|
||||||
1950 0 -2.8744449 1.0036154 2.0046688 0.035279925
|
|
||||||
2000 0 -2.8749546 1.0003317 2.0003019 0.033624392
|
|
||||||
2050 0 -2.8752113 1.0024154 2.003108 0.032529652
|
|
||||||
2100 0 -2.8755863 1.0006463 2.0008216 0.031332915
|
|
||||||
2150 0 -2.8758611 1.002097 2.0027278 0.030028028
|
|
||||||
2200 0 -2.8763456 0.99313594 1.9909038 0.029170399
|
|
||||||
2250 0 -2.8763611 1.001124 2.0014434 0.028055774
|
|
||||||
2300 0 -2.8768055 0.99268167 1.9903215 0.027423255
|
|
||||||
2350 0 -2.876596 1.0044503 2.0063366 0.026630517
|
|
||||||
2400 0 -2.8768156 1.0048052 2.006267 0.025754063
|
|
||||||
2450 0 -2.877 1.0029729 2.0042275 0.025312769
|
|
||||||
2500 0 -2.8771948 1.0009424 2.0018459 0.024849257
|
|
||||||
2550 0 -2.8773052 1.0021762 2.0015675 0.0245549
|
|
||||||
2600 0 -2.877329 1.0032552 2.0053419 0.024285495
|
|
||||||
2650 0 -2.8774169 1.0045103 2.0055678 0.023951101
|
|
||||||
2700 0 -2.8775487 1.0026961 2.0043051 0.023528378
|
|
||||||
2750 0 -2.8776381 1.0038373 2.0043152 0.023284152
|
|
||||||
2800 0 -2.8777438 1.0025852 2.0042121 0.023038202
|
|
||||||
2850 0 -2.8778409 1.0036658 2.0040164 0.022781788
|
|
||||||
2900 0 -2.8779418 1.0024241 2.0040794 0.022526058
|
|
||||||
2950 0 -2.8780469 1.0033018 2.003366 0.022367971
|
|
||||||
3000 0 -2.8781459 1.0021012 2.0037093 0.02218872
|
|
||||||
3050 0 -2.8782281 1.0037187 2.0040777 0.021947328
|
|
||||||
3100 0 -2.8783303 1.0026555 2.0043585 0.021767142
|
|
||||||
3150 0 -2.8784265 1.0040469 2.0045436 0.021689896
|
|
||||||
3200 0 -2.8785393 1.002822 2.0046627 0.02147584
|
|
||||||
3250 0 -2.8786445 1.0039501 2.0045554 0.021385033
|
|
||||||
3300 0 -2.8787673 1.0027297 2.0045142 0.021210518
|
|
||||||
3350 0 -2.8788761 1.0039942 2.0044454 0.021184019
|
|
||||||
3400 0 -2.8789983 1.0027675 2.0046286 0.021031369
|
|
||||||
3450 0 -2.8791331 1.0036619 2.0039691 0.021012703
|
|
||||||
3500 0 -2.8792551 1.0028017 2.004602 0.020966397
|
|
||||||
3550 0 -2.8793894 1.003909 2.0042982 0.021192971
|
|
||||||
3600 0 -2.8795326 1.0027503 2.0044902 0.021201934
|
|
||||||
3650 0 -2.8796806 1.0038568 2.0042569 0.021417386
|
|
||||||
3700 0 -2.8798273 1.0029323 2.0047788 0.021514403
|
|
||||||
3750 0 -2.8799858 1.0038788 2.0042954 0.0218479
|
|
||||||
3800 0 -2.8801358 1.0030669 2.0049202 0.022078412
|
|
||||||
3850 0 -2.88031 1.0038017 2.0042978 0.022506483
|
|
||||||
3900 0 -2.8804829 1.0027534 2.0044844 0.022850647
|
|
||||||
3950 0 -2.8806581 1.0038138 2.0042384 0.023292834
|
|
||||||
4000 0 -2.8808407 1.0028503 2.0046401 0.02376443
|
|
||||||
4050 0 -2.8810335 1.0038535 2.0042663 0.024339409
|
|
||||||
4100 0 -2.8812238 1.002887 2.0047023 0.024860826
|
|
||||||
4150 0 -2.8814293 1.0037623 2.0041634 0.025508754
|
|
||||||
4200 0 -2.8816388 1.0024715 2.0041878 0.02612545
|
|
||||||
4250 0 -2.8818341 1.0040196 2.0045261 0.02670395
|
|
||||||
4300 0 -2.8820541 1.0027644 2.004513 0.027345325
|
|
||||||
4350 0 -2.8822741 1.003823 2.0042576 0.027932695
|
|
||||||
4400 0 -2.8824966 1.0029548 2.0048004 0.028481166
|
|
||||||
4450 0 -2.8827271 1.0038939 2.0043389 0.028965346
|
|
||||||
4500 0 -2.8829624 1.0027782 2.0045337 0.029379154
|
|
||||||
4550 0 -2.8831963 1.003917 2.0043942 0.029883101
|
|
||||||
4600 0 -2.8834415 1.0027006 2.0044529 0.030194687
|
|
||||||
4650 0 -2.8836707 1.004204 2.0047435 0.03058987
|
|
||||||
4700 0 -2.8839385 1.0025337 2.0041677 0.030956131
|
|
||||||
4750 0 -2.8841696 1.0040513 2.0045812 0.031267718
|
|
||||||
4800 0 -2.8844289 1.0028263 2.0046087 0.031459971
|
|
||||||
4850 0 -2.8846789 1.0039962 2.0045076 0.031559649
|
|
||||||
4900 0 -2.8849423 1.0027103 2.0044871 0.031541119
|
|
||||||
4950 0 -2.8851984 1.0038987 2.0043501 0.031504737
|
|
||||||
5000 0 -2.8854623 1.0028106 2.0045239 0.03131034
|
|
||||||
5050 0 -2.8857234 1.0039197 2.004387 0.031135545
|
|
||||||
5100 0 -2.8859937 1.0027585 2.0044828 0.030697605
|
|
||||||
5150 0 -2.8862597 1.0038645 2.0043089 0.030293541
|
|
||||||
5200 0 -2.8865381 1.0027994 2.0045186 0.029623524
|
|
||||||
5250 0 -2.88681 1.0038811 2.0042537 0.028917165
|
|
||||||
5300 0 -2.8870885 1.002855 2.0045603 0.028128479
|
|
||||||
5350 0 -2.8873684 1.0038929 2.0043454 0.027396573
|
|
||||||
5400 0 -2.8876533 1.0028036 2.0045349 0.026515815
|
|
||||||
5450 0 -2.8879295 1.0039241 2.0044708 0.025605993
|
|
||||||
5500 0 -2.8882196 1.0028328 2.0045839 0.024608793
|
|
||||||
5550 0 -2.8884951 1.0042254 2.0048137 0.023592363
|
|
||||||
5600 0 -2.8888019 1.0026824 2.0043615 0.022365696
|
|
||||||
5650 0 -2.8890695 1.0042573 2.004858 0.021119983
|
|
||||||
5700 0 -2.8893683 1.0029897 2.0048243 0.019655885
|
|
||||||
5750 0 -2.8896608 1.0040217 2.004519 0.018148474
|
|
||||||
5800 0 -2.889929 1.003452 2.0055345 0.016414507
|
|
||||||
5850 0 -2.8902232 1.0043388 2.0049496 0.014558996
|
|
||||||
5900 0 -2.8905138 1.003015 2.0051027 0.012718438
|
|
||||||
5950 0 -2.8908027 1.0044593 2.0050273 0.010731375
|
|
||||||
6000 0 -2.8910994 1.0033418 2.0054062 0.0084243617
|
|
||||||
6050 0 -2.8913886 1.0048448 2.005437 0.0061645349
|
|
||||||
6100 0 -2.8917017 1.0032273 2.0053302 0.0035239708
|
|
||||||
6150 0 -2.892013 1.0046181 2.005243 0.0010297208
|
|
||||||
6200 0 -2.8922986 1.0052427 2.0036436 -0.00085451809
|
|
||||||
6250 0 -2.8925105 1.0045386 2.0043105 -0.0025359113
|
|
||||||
6300 0 -2.8927378 1.0048511 2.0054923 -0.0043813223
|
|
||||||
6350 0 -2.8930645 1.0042348 2.0065259 -0.007028015
|
|
||||||
6400 0 -2.8934703 1.0050593 2.0053088 -0.0097510973
|
|
||||||
6450 0 -2.8938803 1.0033855 2.0056149 -0.012358676
|
|
||||||
6500 0 -2.8943093 1.0053618 2.005737 -0.015043321
|
|
||||||
6550 0 -2.8947601 1.003862 2.0061985 -0.017476288
|
|
||||||
6600 0 -2.8952234 1.0054734 2.0061331 -0.01911825
|
|
||||||
6650 0 -2.8957243 1.0031743 2.0056224 -0.020515558
|
|
||||||
6700 0 -2.896183 1.0053521 2.0059515 -0.021398167
|
|
||||||
6750 0 -2.8966895 1.0030525 2.0053788 -0.021802355
|
|
||||||
6800 0 -2.897176 1.0056564 2.0063377 -0.021873988
|
|
||||||
6850 0 -2.8977738 1.0039066 2.0069573 -0.02211484
|
|
||||||
6900 0 -2.8984952 1.0059427 2.0063163 -0.022900331
|
|
||||||
6950 0 -2.8989903 1.0054436 2.0053754 -0.023744754
|
|
||||||
7000 0 -2.8994101 1.0041684 2.0027747 -0.024042754
|
|
||||||
7050 0 -2.8995952 1.003052 2.007007 -0.024317104
|
|
||||||
7100 0 -2.8999857 1.0059315 2.0033946 -0.024390198
|
|
||||||
7150 0 -2.9003558 1.0049199 2.0042743 -0.024516916
|
|
||||||
7200 0 -2.9007205 1.0039168 2.0056056 -0.024415801
|
|
||||||
7250 0 -2.9009886 1.0064434 2.0088317 -0.024333418
|
|
||||||
7300 0 -2.9015123 1.0032604 2.0056309 -0.024156095
|
|
||||||
7350 0 -2.9019505 1.0052277 2.00585 -0.02371615
|
|
||||||
7400 0 -2.9023932 1.0034613 2.0055996 -0.02336249
|
|
||||||
7450 0 -2.9027998 1.0049075 2.0055153 -0.02276292
|
|
||||||
7500 0 -2.9032147 1.0027226 2.0048171 -0.022349666
|
|
||||||
7550 0 -2.9035717 1.0048114 2.0053416 -0.021639322
|
|
||||||
7600 0 -2.9039627 1.0033139 2.0053568 -0.021010643
|
|
||||||
7650 0 -2.9043227 1.0049116 2.0055618 -0.020157464
|
|
||||||
7700 0 -2.9047039 1.0035393 2.0056222 -0.019429487
|
|
||||||
7750 0 -2.9050783 1.0047122 2.0052737 -0.018516554
|
|
||||||
7800 0 -2.9054697 1.0032076 2.0050219 -0.017915121
|
|
||||||
7850 0 -2.9058331 1.0049294 2.0055711 -0.017217886
|
|
||||||
7900 0 -2.9062384 1.0030931 2.0051791 -0.016803466
|
|
||||||
7950 0 -2.9066111 1.004879 2.0054492 -0.016446429
|
|
||||||
8000 0 -2.9070015 1.0037406 2.0059179 -0.016190429
|
|
||||||
8050 0 -2.9073907 1.0051121 2.0058715 -0.015959072
|
|
||||||
8100 0 -2.9078101 1.0027672 2.0048264 -0.015781535
|
|
||||||
8150 0 -2.9082048 1.0040906 2.0043566 -0.015660761
|
|
||||||
8200 0 -2.9085905 1.0027881 2.0047646 -0.015522749
|
|
||||||
8250 0 -2.9089503 1.0048712 2.0054963 -0.015327484
|
|
||||||
8300 0 -2.9093266 1.0039977 2.0061915 -0.015223258
|
|
||||||
8350 0 -2.9097087 1.0052083 2.0060824 -0.015242163
|
|
||||||
8400 0 -2.9101292 1.0032469 2.0052187 -0.015187053
|
|
||||||
8450 0 -2.910503 1.0050404 2.0057517 -0.014991867
|
|
||||||
8500 0 -2.9109187 1.0035111 2.0055974 -0.014904615
|
|
||||||
8550 0 -2.9113211 1.0049816 2.0057457 -0.01460732
|
|
||||||
8600 0 -2.9117378 1.002511 2.0044632 -0.014524792
|
|
||||||
8650 0 -2.9121228 1.0051961 2.0058515 -0.014176362
|
|
||||||
8700 0 -2.9125913 1.0034798 2.0055631 -0.013984156
|
|
||||||
8750 0 -2.913083 1.0050889 2.0054245 -0.013555799
|
|
||||||
8800 0 -2.9136265 1.0036018 2.0059662 -0.013073369
|
|
||||||
8850 0 -2.914259 1.0052194 2.0053716 -0.012320294
|
|
||||||
8900 0 -2.9149375 1.0034679 2.0057923 -0.011296714
|
|
||||||
8950 0 -2.9156352 1.00521 2.0054938 -0.010164259
|
|
||||||
9000 0 -2.9162926 1.0039334 2.0062977 -0.0097560664
|
|
||||||
9050 0 -2.9170336 0.99949421 2.0032139 -0.010037986
|
|
||||||
9100 0 -2.9174081 1.0054956 2.0075396 -0.010458294
|
|
||||||
9150 0 -2.9177587 1.0054855 2.0076688 -0.011020089
|
|
||||||
9200 0 -2.9181874 1.0045191 2.0083857 -0.012042582
|
|
||||||
9250 0 -2.9190522 0.99503626 1.9897169 -0.012752965
|
|
||||||
9300 0 -2.9191691 1.0005501 2.0010133 -0.013720313
|
|
||||||
9350 0 -2.9193578 1.0022621 2.0063209 -0.014421856
|
|
||||||
9400 0 -2.9197682 1.0050286 1.9991984 -0.014436476
|
|
||||||
9450 0 -2.9198328 1.0050846 2.0092974 -0.015229781
|
|
||||||
9500 0 -2.9202672 1.0042767 2.0024193 -0.015659591
|
|
||||||
9550 0 -2.9206876 0.99326798 1.9998234 -0.016390989
|
|
||||||
9600 0 -2.9207514 1.0011542 2.006155 -0.016584682
|
|
||||||
9650 0 -2.9211179 0.99713277 1.9959592 -0.016544806
|
|
||||||
9700 0 -2.921385 0.99349094 1.9916373 -0.016497285
|
|
||||||
9750 0 -2.9213164 1.0068609 2.0014286 -0.016156031
|
|
||||||
9800 0 -2.9219889 0.99723396 1.989454 -0.015264383
|
|
||||||
9850 0 -2.9218239 1.0017119 2.0037569 -0.014952239
|
|
||||||
9900 0 -2.9223294 1.0002507 1.9946351 -0.012804563
|
|
||||||
9950 0 -2.9223583 0.99412043 2.0011985 -0.012053285
|
|
||||||
10000 0 -2.9227193 0.99631795 1.9913372 -0.010017438
|
|
||||||
10050 0 -2.9227183 1.0019551 1.9979539 -0.0083216351
|
|
||||||
10100 0 -2.9228518 0.99803723 1.9958844 -0.0074905453
|
|
||||||
10150 0 -2.9226182 0.99786623 2.0129249 -0.006833704
|
|
||||||
10200 0 -2.9228329 0.99962232 2.0077079 -0.0049436783
|
|
||||||
10250 0 -2.9230958 1.0033134 2.0009986 -0.0023993558
|
|
||||||
10300 0 -2.9230785 1.0080784 2.0070812 -0.00051734835
|
|
||||||
10350 0 -2.9233427 1.0018114 2.0004348 0.0011874278
|
|
||||||
10400 0 -2.9234583 1.0006407 2.0004739 0.0030329504
|
|
||||||
10450 0 -2.9237261 0.99842738 1.9982674 0.006833001
|
|
||||||
10500 0 -2.9235931 1.0037677 2.0087914 0.0084276101
|
|
||||||
10550 0 -2.924115 1.0010028 1.9948024 0.013005956
|
|
||||||
10600 0 -2.9241951 0.99553091 1.9995839 0.015682423
|
|
||||||
10650 0 -2.9244907 0.99285012 1.9946234 0.019162956
|
|
||||||
10700 0 -2.9244299 1.006106 2.0030262 0.022319215
|
|
||||||
10750 0 -2.924846 0.99853313 1.9962008 0.026667777
|
|
||||||
10800 0 -2.9251948 0.99061339 1.9921659 0.030216187
|
|
||||||
10850 0 -2.9256677 0.99267741 1.99072 0.037019074
|
|
||||||
10900 0 -2.925891 0.99070701 1.9947866 0.040699308
|
|
||||||
10950 0 -2.9260822 0.99861686 1.9949331 0.043805098
|
|
||||||
11000 0 -2.9263829 0.9958498 1.9960836 0.047265756
|
|
||||||
11050 0 -2.926857 0.99510422 1.9918631 0.051663736
|
|
||||||
11100 0 -2.9272027 1.0012537 1.9979068 0.056939839
|
|
||||||
11150 0 -2.9275484 0.99693761 1.9999955 0.060601765
|
|
||||||
11200 0 -2.9280849 0.99569292 1.9942811 0.064732592
|
|
||||||
11250 0 -2.9286135 0.99170686 1.9913206 0.068852289
|
|
||||||
11300 0 -2.9288315 0.99652109 1.993871 0.071466174
|
|
||||||
11350 0 -2.9291322 0.99683019 2.0011103 0.075036039
|
|
||||||
11365 0 -2.9293296 0.99866306 1.9934484 0.075716815
|
|
||||||
Loop time of 1.26641 on 4 procs for 10000 steps with 800 atoms
|
|
||||||
|
|
||||||
Minimization stats:
|
|
||||||
Stopping criterion = max iterations
|
|
||||||
Energy initial, next-to-last, final =
|
|
||||||
-2.8790759758 -2.9296800688 -2.92932964187
|
|
||||||
Force two-norm initial, final = 3556.23 8.72586
|
|
||||||
Force max component initial, final = 2979.1 5.72551
|
|
||||||
Final line search alpha, max atom move = 4.8931e-05 0.000280155
|
|
||||||
Iterations, force evaluations = 10000 10049
|
|
||||||
|
|
||||||
Pair time (%) = 0.498641 (39.3744)
|
|
||||||
Neigh time (%) = 0.00170106 (0.134321)
|
|
||||||
Comm time (%) = 0.104978 (8.28939)
|
|
||||||
Outpt time (%) = 0.206677 (16.3199)
|
|
||||||
Other time (%) = 0.454413 (35.882)
|
|
||||||
|
|
||||||
Nlocal: 200 ave 205 max 194 min
|
|
||||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
|
||||||
Nghost: 178 ave 181 max 173 min
|
|
||||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
|
||||||
Neighs: 1857.5 ave 1884 max 1825 min
|
|
||||||
Histogram: 1 0 0 1 0 0 0 0 1 1
|
|
||||||
|
|
||||||
Total # of neighbors = 7430
|
|
||||||
Ave neighs/atom = 9.2875
|
|
||||||
Neighbor list builds = 29
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,130 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# LJ test of msst shock dynamics
|
|
||||||
|
|
||||||
# Energy in eV, time in ps, distance in angstroms.
|
|
||||||
units metal
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
timestep 1e-03
|
|
||||||
|
|
||||||
lattice fcc 5.3589
|
|
||||||
Lattice spacing in x,y,z = 5.3589 5.3589 5.3589
|
|
||||||
|
|
||||||
## Specify the box as a given number of unit cells.
|
|
||||||
region box1 block 0 18 0 18 0 18 units lattice
|
|
||||||
|
|
||||||
## Instantiate the system.
|
|
||||||
create_box 1 box1
|
|
||||||
Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 region box1
|
|
||||||
Created 23328 atoms
|
|
||||||
|
|
||||||
mass 1 40.00
|
|
||||||
|
|
||||||
# Initial velocities correspond to around 300K.
|
|
||||||
velocity all create 600.0 9999
|
|
||||||
|
|
||||||
pair_style lj/cut 10
|
|
||||||
pair_coeff 1 1 0.01032 3.405
|
|
||||||
|
|
||||||
timestep 2e-3
|
|
||||||
|
|
||||||
# Equilibrate the system
|
|
||||||
fix 2 all nve
|
|
||||||
thermo 10
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 17.1392 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 600 -1943.9014 0 -134.75058 992.06384
|
|
||||||
10 586.44651 -1917.3971 0 -149.11346 1306.17
|
|
||||||
20 539.94305 -1778.786 0 -150.72199 2492.7873
|
|
||||||
30 449.49509 -1506.4706 0 -151.12989 4667.6248
|
|
||||||
40 331.86049 -1151.7344 0 -151.09164 7379.764
|
|
||||||
50 258.27083 -929.8024 0 -151.05092 9103.558
|
|
||||||
60 256.1869 -923.58742 0 -151.1195 9252.9158
|
|
||||||
70 281.76061 -1000.7367 0 -151.1576 8739.2518
|
|
||||||
80 300.28534 -1056.589 0 -151.15321 8324.8812
|
|
||||||
90 305.83368 -1073.3097 0 -151.14426 8175.2478
|
|
||||||
100 304.06857 -1067.9843 0 -151.14112 8191.234
|
|
||||||
Loop time of 3.42775 on 1 procs for 100 steps with 23328 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 3.28266 (95.7673)
|
|
||||||
Neigh time (%) = 0.0646169 (1.88511)
|
|
||||||
Comm time (%) = 0.0221677 (0.646713)
|
|
||||||
Outpt time (%) = 0.000880957 (0.0257008)
|
|
||||||
Other time (%) = 0.05742 (1.67515)
|
|
||||||
|
|
||||||
Nlocal: 23328 ave 23328 max 23328 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 22235 ave 22235 max 22235 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 2.18372e+06 ave 2.18372e+06 max 2.18372e+06 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 2183715
|
|
||||||
Ave neighs/atom = 93.6092
|
|
||||||
Neighbor list builds = 1
|
|
||||||
Dangerous builds = 0
|
|
||||||
unfix 2
|
|
||||||
|
|
||||||
# MSST fix
|
|
||||||
fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
|
|
||||||
MSST parameters:
|
|
||||||
Shock in z direction
|
|
||||||
Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02
|
|
||||||
Shock velocity = 2.80000e+01
|
|
||||||
Artificial viscosity (units of mass/length/time) = 3.00000e+02
|
|
||||||
Initial pressure calculated on first step
|
|
||||||
Initial volume calculated on first step
|
|
||||||
Initial energy calculated on first step
|
|
||||||
|
|
||||||
# this is needed to make etotal equal the MSST conserved quantity
|
|
||||||
fix_modify msst energy yes
|
|
||||||
|
|
||||||
variable dhug equal f_msst[1]
|
|
||||||
variable dray equal f_msst[2]
|
|
||||||
variable lgr_vel equal f_msst[3]
|
|
||||||
variable lgr_pos equal f_msst[4]
|
|
||||||
|
|
||||||
thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Fix MSST v0 = 8.97521e+05
|
|
||||||
Fix MSST p0 = 8.10679e+03
|
|
||||||
Fix MSST e0 = to be -1.51141e+02
|
|
||||||
Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of 1.00000e-02
|
|
||||||
Memory usage per processor = 17.1456 Mbytes
|
|
||||||
Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst
|
|
||||||
100 301.02788 907.67474 -1058.8159 96.4602 96.4602 96.4602 8242.1214 8202.9779 8095.8693 -151.14112 1.5203428 -10.919311 0 0 9.1684318
|
|
||||||
110 297.71411 897.68288 -1048.8859 96.4602 96.4602 96.399397 8347.6253 8303.7121 8220.7572 -151.20299 1.439058 28.652258 0.017649501 -0.55980494 5.7336721
|
|
||||||
120 295.64308 891.43821 -1042.72 96.4602 96.4602 96.340496 8431.6742 8379.2441 8331.5304 -151.28174 1.3655893 56.776734 0.034747125 -1.119263 2.3808018
|
|
||||||
130 296.02228 892.5816 -1043.9407 96.4602 96.4602 96.283468 8456.2492 8412.6368 8392.5853 -151.35912 1.2945465 37.811981 0.05130089 -1.6783851 -0.87840575
|
|
||||||
140 298.19024 899.11855 -1050.5482 96.4602 96.4602 96.228236 8430.5151 8415.6802 8414.2537 -151.42965 1.2243399 -18.01985 0.067333442 -2.2371818 -4.0330712
|
|
||||||
150 300.86421 907.18122 -1058.6966 96.4602 96.4602 96.174681 8399.4697 8396.2236 8420.9004 -151.51534 1.1598278 -86.5197 0.082879112 -2.7956634 -7.0824881
|
|
||||||
160 303.34119 914.64996 -1066.2388 96.4602 96.4602 96.122673 8388.3438 8360.5024 8428.751 -151.58881 1.0977647 -151.64553 0.097975827 -3.353839 -10.033902
|
|
||||||
170 304.87769 919.28288 -1070.961 96.4602 96.4602 96.072088 8408.8694 8333.4337 8449.5665 -151.67812 1.044322 -201.80899 0.11265931 -3.9117174 -12.897768
|
|
||||||
180 304.99 919.62151 -1071.3588 96.4602 96.4602 96.022824 8461.5542 8343.1436 8484.9824 -151.73733 0.99203387 -235.51793 0.12695926 -4.4693063 -15.685622
|
|
||||||
190 305.1148 919.99782 -1071.7807 96.4602 96.4602 95.9748 8498.7562 8371.4217 8514.4473 -151.78288 0.93937416 -273.43964 0.1408996 -5.0266132 -18.403999
|
|
||||||
200 306.45829 924.0488 -1075.8787 96.4602 96.4602 95.927931 8488.9509 8385.2408 8529.6443 -151.82991 0.88654815 -324.00777 0.15450451 -5.583645 -21.055149
|
|
||||||
Loop time of 4.37407 on 1 procs for 100 steps with 23328 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 3.29205 (75.2628)
|
|
||||||
Neigh time (%) = 0.130561 (2.98489)
|
|
||||||
Comm time (%) = 0.0217173 (0.496501)
|
|
||||||
Outpt time (%) = 0.0132883 (0.303796)
|
|
||||||
Other time (%) = 0.916456 (20.952)
|
|
||||||
|
|
||||||
Nlocal: 23328 ave 23328 max 23328 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 22205 ave 22205 max 22205 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 2.18349e+06 ave 2.18349e+06 max 2.18349e+06 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 2183494
|
|
||||||
Ave neighs/atom = 93.5997
|
|
||||||
Neighbor list builds = 2
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,130 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# LJ test of msst shock dynamics
|
|
||||||
|
|
||||||
# Energy in eV, time in ps, distance in angstroms.
|
|
||||||
units metal
|
|
||||||
boundary p p p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
timestep 1e-03
|
|
||||||
|
|
||||||
lattice fcc 5.3589
|
|
||||||
Lattice spacing in x,y,z = 5.3589 5.3589 5.3589
|
|
||||||
|
|
||||||
## Specify the box as a given number of unit cells.
|
|
||||||
region box1 block 0 18 0 18 0 18 units lattice
|
|
||||||
|
|
||||||
## Instantiate the system.
|
|
||||||
create_box 1 box1
|
|
||||||
Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
create_atoms 1 region box1
|
|
||||||
Created 23328 atoms
|
|
||||||
|
|
||||||
mass 1 40.00
|
|
||||||
|
|
||||||
# Initial velocities correspond to around 300K.
|
|
||||||
velocity all create 600.0 9999
|
|
||||||
|
|
||||||
pair_style lj/cut 10
|
|
||||||
pair_coeff 1 1 0.01032 3.405
|
|
||||||
|
|
||||||
timestep 2e-3
|
|
||||||
|
|
||||||
# Equilibrate the system
|
|
||||||
fix 2 all nve
|
|
||||||
thermo 10
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 5.52775 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 600 -1943.9014 0 -134.75058 992.06384
|
|
||||||
10 586.47212 -1917.4465 0 -149.08565 1305.7368
|
|
||||||
20 540.13678 -1779.3375 0 -150.68935 2488.8545
|
|
||||||
30 450.11466 -1508.2891 0 -151.08028 4655.1306
|
|
||||||
40 332.99843 -1155.1208 0 -151.04685 7357.5162
|
|
||||||
50 259.2571 -932.72753 0 -151.0022 9086.2087
|
|
||||||
60 256.22581 -923.67654 0 -151.0913 9257.1571
|
|
||||||
70 281.12085 -998.79866 0 -151.14863 8759.7887
|
|
||||||
80 299.37658 -1053.8476 0 -151.1519 8352.9467
|
|
||||||
90 304.24026 -1068.4941 0 -151.13319 8218.1594
|
|
||||||
100 301.9683 -1061.6332 0 -151.12284 8244.1277
|
|
||||||
Loop time of 0.927677 on 4 procs for 100 steps with 23328 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.843839 (90.9625)
|
|
||||||
Neigh time (%) = 0.0167245 (1.80284)
|
|
||||||
Comm time (%) = 0.0490033 (5.28237)
|
|
||||||
Outpt time (%) = 0.000532866 (0.0574408)
|
|
||||||
Other time (%) = 0.0175777 (1.89481)
|
|
||||||
|
|
||||||
Nlocal: 5832 ave 5850 max 5813 min
|
|
||||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
|
||||||
Nghost: 10571 ave 10590 max 10553 min
|
|
||||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
|
||||||
Neighs: 545762 ave 548069 max 543643 min
|
|
||||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 2183047
|
|
||||||
Ave neighs/atom = 93.5805
|
|
||||||
Neighbor list builds = 1
|
|
||||||
Dangerous builds = 0
|
|
||||||
unfix 2
|
|
||||||
|
|
||||||
# MSST fix
|
|
||||||
fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01
|
|
||||||
MSST parameters:
|
|
||||||
Shock in z direction
|
|
||||||
Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02
|
|
||||||
Shock velocity = 2.80000e+01
|
|
||||||
Artificial viscosity (units of mass/length/time) = 3.00000e+02
|
|
||||||
Initial pressure calculated on first step
|
|
||||||
Initial volume calculated on first step
|
|
||||||
Initial energy calculated on first step
|
|
||||||
|
|
||||||
# this is needed to make etotal equal the MSST conserved quantity
|
|
||||||
fix_modify msst energy yes
|
|
||||||
|
|
||||||
variable dhug equal f_msst[1]
|
|
||||||
variable dray equal f_msst[2]
|
|
||||||
variable lgr_vel equal f_msst[3]
|
|
||||||
variable lgr_pos equal f_msst[4]
|
|
||||||
|
|
||||||
thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Fix MSST v0 = 8.97521e+05
|
|
||||||
Fix MSST p0 = 8.18624e+03
|
|
||||||
Fix MSST e0 = to be -1.51123e+02
|
|
||||||
Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of 1.00000e-02
|
|
||||||
Memory usage per processor = 5.52775 Mbytes
|
|
||||||
Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst
|
|
||||||
100 298.94862 901.40524 -1052.5281 96.4602 96.4602 96.4602 8270.9151 8253.4662 8175.4946 -151.12284 1.5098415 -10.744684 0 0 9.1051034
|
|
||||||
110 296.49826 894.01679 -1045.224 96.4602 96.4602 96.399609 8338.4937 8340.5504 8294.9909 -151.20723 1.4327442 23.73173 0.017588167 -0.55980562 5.6560557
|
|
||||||
120 295.97607 892.44225 -1043.7239 96.4602 96.4602 96.340904 8377.6797 8385.921 8378.3042 -151.28169 1.3584606 24.672199 0.034628719 -1.1192655 2.2953307
|
|
||||||
130 297.34893 896.58179 -1047.945 96.4602 96.4602 96.284029 8379.2516 8394.8806 8416.2669 -151.36322 1.2881444 -17.170168 0.051138087 -1.6783905 -0.96527961
|
|
||||||
140 299.71946 903.72952 -1055.1787 96.4602 96.4602 96.22888 8357.0358 8388.6743 8424.3188 -151.44922 1.221125 -86.501161 0.067146366 -2.2371908 -4.1195182
|
|
||||||
150 301.79241 909.97998 -1061.4976 96.4602 96.4602 96.175327 8332.7118 8393.7027 8434.6177 -151.51765 1.1560248 -151.34689 0.082691635 -2.7956762 -7.172084
|
|
||||||
160 303.18249 914.17141 -1065.7667 96.4602 96.4602 96.123244 8321.1154 8413.1248 8454.5596 -151.59527 1.0977348 -204.4864 0.097810061 -3.3538554 -10.134387
|
|
||||||
170 304.34089 917.66428 -1069.3198 96.4602 96.4602 96.072522 8327.6227 8431.1177 8467.92 -151.65554 1.0390628 -262.29751 0.11253339 -3.9117366 -13.01442
|
|
||||||
180 305.86343 922.25514 -1073.9633 96.4602 96.4602 96.023049 8345.1853 8432.5201 8461.3276 -151.70813 0.97863988 -338.30793 0.12689398 -4.4693274 -15.815462
|
|
||||||
190 307.44054 927.01052 -1078.7892 96.4602 96.4602 95.9747 8368.4081 8427.5109 8450.584 -151.77867 0.92329631 -416.89333 0.1409285 -5.0266346 -18.541801
|
|
||||||
200 308.43619 930.01265 -1081.8521 96.4602 96.4602 95.927349 8393.2058 8443.1265 8454.6733 -151.83947 0.8723277 -479.24592 0.1546734 -5.5836644 -21.20378
|
|
||||||
Loop time of 1.20185 on 4 procs for 100 steps with 23328 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.855886 (71.214)
|
|
||||||
Neigh time (%) = 0.0341639 (2.84261)
|
|
||||||
Comm time (%) = 0.0578396 (4.81254)
|
|
||||||
Outpt time (%) = 0.00427949 (0.356076)
|
|
||||||
Other time (%) = 0.249681 (20.7747)
|
|
||||||
|
|
||||||
Nlocal: 5832 ave 5874 max 5803 min
|
|
||||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
|
||||||
Nghost: 10563.8 ave 10588 max 10526 min
|
|
||||||
Histogram: 1 0 0 0 1 0 0 0 0 2
|
|
||||||
Neighs: 545708 ave 550787 max 542668 min
|
|
||||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 2182834
|
|
||||||
Ave neighs/atom = 93.5714
|
|
||||||
Neighbor list builds = 2
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,11 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
Running on 4 partitions of processors
|
|
||||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
|
||||||
0 4394.41 2794.68 0.412792 4.89878 4588.5 0.435986 0.429935 1.89114 0 -3.05358 0.333333 -2.61759 0.666667 -2.74485 1 -3.04753
|
|
||||||
100 0.164918 0.117043 0.0732537 0.15376 0.168525 0.00709739 0.00227166 2.29242 0 -3.05359 0.320281 -3.04734 0.632798 -3.04649 1 -3.04876
|
|
||||||
167 0.0994897 0.0756458 0.0581442 0.0748326 0.209589 0.00708285 0.00226221 2.30722 0 -3.05359 0.31926 -3.04735 0.643078 -3.04651 1 -3.04877
|
|
||||||
Climbing replica = 3
|
|
||||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
|
||||||
167 0.209589 0.180304 0.0581442 0.0748326 0.209589 0.00708285 0.00226221 2.30722 0 -3.05359 0.31926 -3.04735 0.643078 -3.04651 1 -3.04877
|
|
||||||
267 0.15398 0.138423 0.0531882 0.0645605 0.15398 0.00709334 0.00227324 2.30913 0 -3.05359 0.319343 -3.04735 0.633026 -3.0465 1 -3.04877
|
|
||||||
339 0.0993121 0.0884507 0.0425229 0.0483306 0.0993121 0.00710366 0.00228423 2.31323 0 -3.05359 0.316066 -3.04739 0.617532 -3.04649 1 -3.04877
|
|
||||||
@ -1,19 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
Running on 4 partitions of processors
|
|
||||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
|
||||||
0 14.4706 10.6542 0.404678 5.00393 14.6544 0.00184975 0.000683899 0.983929 0 -3.05148 0.333333 -3.04963 0.666667 -3.04964 1 -3.05032
|
|
||||||
100 0.306936 0.142146 0.0645404 0.189924 0.558396 0.00153707 0.00153179 1.15591 0 -3.05149 0.287862 -3.05036 0.589376 -3.04995 1 -3.05148
|
|
||||||
200 0.108674 0.0574548 0.0438421 0.05149 0.848466 0.00145851 0.00145766 1.16921 0 -3.05149 0.296608 -3.05032 0.622995 -3.05003 1 -3.05149
|
|
||||||
300 0.116622 0.0305167 0.0306663 0.034651 1.01168 0.00140647 0.00140608 1.17007 0 -3.05149 0.309843 -3.05026 0.641883 -3.05009 1 -3.05149
|
|
||||||
400 0.0571062 0.0165129 0.0209893 0.0233489 1.10722 0.0013733 0.00137311 1.17045 0 -3.05149 0.319454 -3.05022 0.652519 -3.05012 1 -3.05149
|
|
||||||
500 0.0936843 0.0214814 0.0148238 0.0166974 1.15805 0.0013547 0.00135461 1.17063 0 -3.05149 0.324916 -3.0502 0.658164 -3.05014 1 -3.05149
|
|
||||||
600 0.0256037 0.00569449 0.00957937 0.010672 1.19522 0.00134096 0.00134092 1.17082 0 -3.05149 0.328921 -3.05019 0.662223 -3.05015 1 -3.05149
|
|
||||||
700 0.0537028 0.0124766 0.00682065 0.00772411 1.24647 0.00133485 0.00133482 1.17089 0 -3.05149 0.330657 -3.05018 0.663973 -3.05016 1 -3.05149
|
|
||||||
720 0.00938685 0.0029987 0.00659695 0.00738331 1.24685 0.0013344 0.00133437 1.17091 0 -3.05149 0.330771 -3.05018 0.664084 -3.05016 1 -3.05149
|
|
||||||
Climbing replica = 3
|
|
||||||
Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN
|
|
||||||
720 1.24685 1.21665 0.00659695 0.00738331 1.24685 0.0013344 0.00133437 1.17091 0 -3.05149 0.330771 -3.05018 0.664084 -3.05016 1 -3.05149
|
|
||||||
820 0.141266 0.078847 0.00449505 0.0051238 0.141266 0.00160235 0.00160233 1.17165 0 -3.05149 0.285752 -3.05036 0.501494 -3.04989 1 -3.05149
|
|
||||||
920 0.0431108 0.0386382 0.00357902 0.00407779 0.0120304 0.00160204 0.00160203 1.17255 0 -3.05149 0.269474 -3.05045 0.503342 -3.04989 1 -3.05149
|
|
||||||
1020 0.0302964 0.0117196 0.0024504 0.00286103 0.0302964 0.00160193 0.00160192 1.17392 0 -3.05149 0.257973 -3.05051 0.504507 -3.04989 1 -3.05149
|
|
||||||
1102 0.00929979 0.00561668 0.00189518 0.00224715 0.00789551 0.00160187 0.00160187 1.17439 0 -3.05149 0.255249 -3.05053 0.504922 -3.04989 1 -3.05149
|
|
||||||
@ -1,109 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d NEMD simulation
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
dimension 2d
|
|
||||||
|
|
||||||
lattice sq2 0.8442
|
|
||||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
|
||||||
region box prism 0 10 0 8 -0.5 0.5 0 0 0
|
|
||||||
create_box 2 box
|
|
||||||
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 160 atoms
|
|
||||||
mass * 1.0
|
|
||||||
|
|
||||||
velocity all create 1.44 87287 loop geom
|
|
||||||
|
|
||||||
region slice block 4 6 INF INF INF INF
|
|
||||||
set region slice type 2
|
|
||||||
40 settings made for type
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff * * 1.0 1.0 1.0
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0 every 1
|
|
||||||
|
|
||||||
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
|
|
||||||
fix 2 all deform 1 xy erate 0.01 remap v
|
|
||||||
|
|
||||||
dump 1 all custom 500 dump.nemd id type x y z
|
|
||||||
|
|
||||||
thermo 1000
|
|
||||||
|
|
||||||
run 50000
|
|
||||||
Memory usage per processor = 2.06269 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 1.44 0 0 1.431 1.2080502 189.52855
|
|
||||||
1000 1.1132807 0.27905278 0 1.3853755 6.5147704 189.52855
|
|
||||||
2000 1.0443617 0.2588631 0 1.2966975 5.8123077 189.52855
|
|
||||||
3000 0.99740048 0.30663122 0 1.2977979 6.7893948 189.52855
|
|
||||||
4000 1.0452154 0.2549558 0 1.2936386 5.9682721 189.52855
|
|
||||||
5000 1.0446171 0.24804329 0 1.2861316 6.0510081 189.52855
|
|
||||||
6000 0.99414736 0.27672942 0 1.2646634 6.1314117 189.52855
|
|
||||||
7000 0.98222339 0.25264497 0 1.2287295 5.835047 189.52855
|
|
||||||
8000 1.0949044 0.21576814 0 1.3038294 5.491461 189.52855
|
|
||||||
9000 1.0926686 0.24221385 0 1.3280532 6.3130763 189.52855
|
|
||||||
10000 1.076097 0.2855754 0 1.3549468 5.8734258 189.52855
|
|
||||||
11000 0.99180114 0.32327904 0 1.3088814 6.7664177 189.52855
|
|
||||||
12000 0.92157563 0.3649801 0 1.2807959 7.1346057 189.52855
|
|
||||||
13000 1.0357975 0.24757954 0 1.2769033 5.1431799 189.52855
|
|
||||||
14000 1.0007104 0.23333402 0 1.22779 5.7856096 189.52855
|
|
||||||
15000 0.99137134 0.24780673 0 1.232982 6.1361025 189.52855
|
|
||||||
16000 0.94735806 0.285215 0 1.2266521 6.5489235 189.52855
|
|
||||||
17000 0.92947519 0.35111458 0 1.2747806 6.8906691 189.52855
|
|
||||||
18000 0.93468492 0.30314528 0 1.2319884 6.7846869 189.52855
|
|
||||||
19000 0.97664561 0.22133285 0 1.1918744 5.1668518 189.52855
|
|
||||||
20000 0.92288444 0.24361535 0 1.1607318 5.8575076 189.52855
|
|
||||||
21000 0.95982212 0.23711835 0 1.1909416 6.1133698 189.52855
|
|
||||||
22000 0.94710657 0.30873344 0 1.2499206 6.7011709 189.52855
|
|
||||||
23000 0.95315902 0.25917016 0 1.2063719 6.436954 189.52855
|
|
||||||
24000 0.92248708 0.25883982 0 1.1755614 6.7367986 189.52855
|
|
||||||
25000 0.90317019 0.26834925 0 1.1658746 5.8271823 189.52855
|
|
||||||
26000 0.91432206 0.29952864 0 1.2081362 7.2639988 189.52855
|
|
||||||
27000 1.0070883 0.25437551 0 1.2551695 5.9319042 189.52855
|
|
||||||
28000 0.90757676 0.33894646 0 1.2408509 6.5341369 189.52855
|
|
||||||
29000 0.93635654 0.27447038 0 1.2049747 5.7410459 189.52855
|
|
||||||
30000 1.0260914 0.26547724 0 1.2851555 6.7175944 189.52855
|
|
||||||
31000 1.0885528 0.22068838 0 1.3024377 5.9614548 189.52855
|
|
||||||
32000 0.99983894 0.26432646 0 1.2579164 5.6537115 189.52855
|
|
||||||
33000 0.98254278 0.25012552 0 1.2265274 6.00352 189.52855
|
|
||||||
34000 1.0461448 0.239846 0 1.2794524 5.8594944 189.52855
|
|
||||||
35000 1.0600085 0.32706153 0 1.3804449 7.1757696 189.52855
|
|
||||||
36000 1.0293724 0.37370741 0 1.3966463 7.1818303 189.52855
|
|
||||||
37000 0.99724062 0.35645069 0 1.3474586 7.3712517 189.52855
|
|
||||||
38000 1.1355196 0.23285267 0 1.3612752 5.9101916 189.52855
|
|
||||||
39000 1.0750755 0.31068535 0 1.3790417 6.7523098 189.52855
|
|
||||||
40000 1.0269017 0.38361397 0 1.4040975 7.532356 189.52855
|
|
||||||
41000 0.98265149 0.34340216 0 1.3199121 6.9652101 189.52855
|
|
||||||
42000 0.95262128 0.36420847 0 1.3108759 7.5380723 189.52855
|
|
||||||
43000 1.0124646 0.25137287 0 1.2575095 6.6275506 189.52855
|
|
||||||
44000 0.95142407 0.29804153 0 1.2435192 5.9780096 189.52855
|
|
||||||
45000 0.99724723 0.19281581 0 1.1838302 5.4332418 189.52855
|
|
||||||
46000 0.90112949 0.29935892 0 1.1948564 7.0600659 189.52855
|
|
||||||
47000 0.8786086 0.34312007 0 1.2162374 6.4678979 189.52855
|
|
||||||
48000 1.0516991 0.17931414 0 1.2244401 5.5158284 189.52855
|
|
||||||
49000 0.98386816 0.26044721 0 1.2381662 5.8913908 189.52855
|
|
||||||
50000 1.0316312 0.19654107 0 1.2217246 5.2461518 189.52855
|
|
||||||
Loop time of 1.11272 on 1 procs for 50000 steps with 160 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.191342 (17.1959)
|
|
||||||
Neigh time (%) = 0.138042 (12.4059)
|
|
||||||
Comm time (%) = 0.0544281 (4.89147)
|
|
||||||
Outpt time (%) = 0.0165617 (1.48841)
|
|
||||||
Other time (%) = 0.712341 (64.0183)
|
|
||||||
|
|
||||||
Nlocal: 160 ave 160 max 160 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 66 ave 66 max 66 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 351 ave 351 max 351 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 351
|
|
||||||
Ave neighs/atom = 2.19375
|
|
||||||
Neighbor list builds = 5281
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,109 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d NEMD simulation
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
dimension 2d
|
|
||||||
|
|
||||||
lattice sq2 0.8442
|
|
||||||
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
|
|
||||||
region box prism 0 10 0 8 -0.5 0.5 0 0 0
|
|
||||||
create_box 2 box
|
|
||||||
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 160 atoms
|
|
||||||
mass * 1.0
|
|
||||||
|
|
||||||
velocity all create 1.44 87287 loop geom
|
|
||||||
|
|
||||||
region slice block 4 6 INF INF INF INF
|
|
||||||
set region slice type 2
|
|
||||||
40 settings made for type
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
pair_coeff * * 1.0 1.0 1.0
|
|
||||||
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 0 every 1
|
|
||||||
|
|
||||||
fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
|
|
||||||
fix 2 all deform 1 xy erate 0.01 remap v
|
|
||||||
|
|
||||||
dump 1 all custom 500 dump.nemd id type x y z
|
|
||||||
|
|
||||||
thermo 1000
|
|
||||||
|
|
||||||
run 50000
|
|
||||||
Memory usage per processor = 2.06107 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 1.44 0 0 1.431 1.2080502 189.52855
|
|
||||||
1000 1.124295 0.28924371 0 1.4065119 7.0530596 189.52855
|
|
||||||
2000 0.95544082 0.41610026 0 1.3655696 8.2906389 189.52855
|
|
||||||
3000 1.0379332 0.3006166 0 1.3320627 6.6571959 189.52855
|
|
||||||
4000 1.0384606 0.21868978 0 1.25066 5.5810527 189.52855
|
|
||||||
5000 0.94117133 0.28986466 0 1.2251537 6.7004134 189.52855
|
|
||||||
6000 0.8855088 0.29250925 0 1.1724836 6.0234641 189.52855
|
|
||||||
7000 0.89371735 0.22907448 0 1.1172061 6.0996491 189.52855
|
|
||||||
8000 0.91424769 0.21379978 0 1.1223334 5.3165508 189.52855
|
|
||||||
9000 0.90042293 0.21884136 0 1.1136366 5.488714 189.52855
|
|
||||||
10000 0.85048519 0.25030732 0 1.095477 5.6995459 189.52855
|
|
||||||
11000 0.84698813 0.26740545 0 1.1090999 6.0227022 189.52855
|
|
||||||
12000 0.84154976 0.27476871 0 1.1110588 6.1957407 189.52855
|
|
||||||
13000 0.95858623 0.24922085 0 1.2018159 6.1788034 189.52855
|
|
||||||
14000 1.0157016 0.23244337 0 1.2417968 5.2814755 189.52855
|
|
||||||
15000 0.97926185 0.25586043 0 1.2290019 5.7214261 189.52855
|
|
||||||
16000 0.97227188 0.31314055 0 1.2793357 6.8241506 189.52855
|
|
||||||
17000 0.96852981 0.35100395 0 1.3134804 7.0649028 189.52855
|
|
||||||
18000 1.1085654 0.27395528 0 1.3755921 6.7712736 189.52855
|
|
||||||
19000 0.96398963 0.37791005 0 1.3358747 7.2803968 189.52855
|
|
||||||
20000 1.1052139 0.22151699 0 1.3198233 6.1052352 189.52855
|
|
||||||
21000 1.0247925 0.27137274 0 1.2897603 6.5849207 189.52855
|
|
||||||
22000 0.93938839 0.30314207 0 1.2366593 6.595332 189.52855
|
|
||||||
23000 0.99334679 0.23591222 0 1.2230506 6.1878225 189.52855
|
|
||||||
24000 0.9073739 0.27521816 0 1.176921 5.9267087 189.52855
|
|
||||||
25000 0.94494463 0.22935535 0 1.1683941 5.9152216 189.52855
|
|
||||||
26000 0.86853642 0.29409501 0 1.1572031 5.954043 189.52855
|
|
||||||
27000 0.91743759 0.22878785 0 1.1404915 5.1643423 189.52855
|
|
||||||
28000 0.95477588 0.23984744 0 1.188656 5.7184042 189.52855
|
|
||||||
29000 0.9728079 0.302162 0 1.2688898 6.1654993 189.52855
|
|
||||||
30000 1.0845432 0.25760404 0 1.3353688 6.6720682 189.52855
|
|
||||||
31000 1.0888846 0.30003878 0 1.3821178 6.8362396 189.52855
|
|
||||||
32000 1.2042881 0.23686646 0 1.4336278 6.0455518 189.52855
|
|
||||||
33000 1.0808179 0.39386743 0 1.4679303 7.7909089 189.52855
|
|
||||||
34000 1.1867656 0.28673543 0 1.4660837 6.5948047 189.52855
|
|
||||||
35000 0.97028185 0.41374453 0 1.3779621 7.7807884 189.52855
|
|
||||||
36000 1.0002227 0.27651055 0 1.2704819 7.3760836 189.52855
|
|
||||||
37000 0.94660455 0.24652778 0 1.187216 6.332323 189.52855
|
|
||||||
38000 0.83178765 0.28892942 0 1.1155184 6.4123419 189.52855
|
|
||||||
39000 0.86265113 0.22371815 0 1.0809777 5.2045565 189.52855
|
|
||||||
40000 0.80881572 0.28461642 0 1.088377 6.5566203 189.52855
|
|
||||||
41000 0.94600979 0.1896898 0 1.129787 4.6552838 189.52855
|
|
||||||
42000 0.92929867 0.21915148 0 1.142642 5.2363189 189.52855
|
|
||||||
43000 0.90225107 0.25879289 0 1.1554049 5.4810849 189.52855
|
|
||||||
44000 0.93214308 0.25236925 0 1.1786864 5.90167 189.52855
|
|
||||||
45000 0.94582471 0.25130262 0 1.1912159 5.8566866 189.52855
|
|
||||||
46000 0.981087 0.23592648 0 1.2108817 5.5938166 189.52855
|
|
||||||
47000 0.92897315 0.28026887 0 1.2034359 6.4933631 189.52855
|
|
||||||
48000 0.94342409 0.25722392 0 1.1947516 5.9003272 189.52855
|
|
||||||
49000 0.95473713 0.24804712 0 1.1968171 5.451928 189.52855
|
|
||||||
50000 0.93532095 0.24225736 0 1.1717326 5.9796847 189.52855
|
|
||||||
Loop time of 1.00497 on 4 procs for 50000 steps with 160 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.050068 (4.98203)
|
|
||||||
Neigh time (%) = 0.0387559 (3.85642)
|
|
||||||
Comm time (%) = 0.420196 (41.8117)
|
|
||||||
Outpt time (%) = 0.0153387 (1.52628)
|
|
||||||
Other time (%) = 0.480613 (47.8236)
|
|
||||||
|
|
||||||
Nlocal: 40 ave 41 max 38 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 0 0 2
|
|
||||||
Nghost: 35.75 ave 41 max 33 min
|
|
||||||
Histogram: 1 1 1 0 0 0 0 0 0 1
|
|
||||||
Neighs: 86.75 ave 90 max 82 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 347
|
|
||||||
Ave neighs/atom = 2.16875
|
|
||||||
Neighbor list builds = 5286
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,135 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d LJ obstacle flow
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
boundary p s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
# create geometry
|
|
||||||
|
|
||||||
lattice hex 0.7
|
|
||||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
|
||||||
region box block 0 40 0 10 -0.25 0.25
|
|
||||||
create_box 3 box
|
|
||||||
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 840 atoms
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
mass 2 1.0
|
|
||||||
mass 3 1.0
|
|
||||||
|
|
||||||
# LJ potentials
|
|
||||||
|
|
||||||
pair_style lj/cut 1.12246
|
|
||||||
pair_coeff * * 1.0 1.0 1.12246
|
|
||||||
|
|
||||||
# define groups
|
|
||||||
|
|
||||||
region 1 block INF INF INF 1.25 INF INF
|
|
||||||
group lower region 1
|
|
||||||
120 atoms in group lower
|
|
||||||
region 2 block INF INF 8.75 INF INF INF
|
|
||||||
group upper region 2
|
|
||||||
120 atoms in group upper
|
|
||||||
group boundary union lower upper
|
|
||||||
240 atoms in group boundary
|
|
||||||
group flow subtract all boundary
|
|
||||||
600 atoms in group flow
|
|
||||||
|
|
||||||
set group lower type 2
|
|
||||||
120 settings made for type
|
|
||||||
set group upper type 3
|
|
||||||
120 settings made for type
|
|
||||||
|
|
||||||
# initial velocities
|
|
||||||
|
|
||||||
compute mobile flow temp
|
|
||||||
velocity flow create 1.0 482748 temp mobile
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
|
||||||
fix_modify 2 temp mobile
|
|
||||||
|
|
||||||
# Poiselle flow
|
|
||||||
|
|
||||||
velocity boundary set 0.0 0.0 0.0
|
|
||||||
fix 3 lower setforce 0.0 0.0 0.0
|
|
||||||
fix 4 upper setforce 0.0 NULL 0.0
|
|
||||||
fix 5 upper aveforce 0.0 -0.5 0.0
|
|
||||||
fix 6 flow addforce 1.0 0.0 0.0
|
|
||||||
|
|
||||||
# 2 obstacles
|
|
||||||
|
|
||||||
region void1 sphere 10 4 0 3
|
|
||||||
delete_atoms region void1
|
|
||||||
Deleted 36 atoms, new total = 804
|
|
||||||
region void2 sphere 20 7 0 3
|
|
||||||
delete_atoms region void2
|
|
||||||
Deleted 35 atoms, new total = 769
|
|
||||||
|
|
||||||
fix 7 flow indent 100 sphere 10 4 0 4
|
|
||||||
fix 8 flow indent 100 sphere 20 7 0 4
|
|
||||||
fix 9 all enforce2d
|
|
||||||
|
|
||||||
# Run
|
|
||||||
|
|
||||||
timestep 0.003
|
|
||||||
thermo 1000
|
|
||||||
thermo_modify temp mobile
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
dump 1 all atom 100 dump.obstacle
|
|
||||||
#dump 1 all custom 100 dump.custom id type x y z vx vy
|
|
||||||
|
|
||||||
run 25000
|
|
||||||
Memory usage per processor = 2.06342 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 1.0027471 0 0 0.68849216 0.463265 1142.8674
|
|
||||||
1000 1 -0.33689286 0 0.34971312 1.2907615 1286.5545
|
|
||||||
2000 1 -0.36746164 0 0.31914434 1.1670767 1313.2217
|
|
||||||
3000 1 -0.52004751 0 0.16655848 1.4180076 1324.2707
|
|
||||||
4000 1 -0.50683859 0 0.17976739 1.4853867 1370.6777
|
|
||||||
5000 1 -0.49212307 0 0.19448291 1.2865932 1411.3324
|
|
||||||
6000 1 -0.45795739 0 0.22864859 1.242781 1441.6839
|
|
||||||
7000 1 -0.443252 0 0.24335398 1.2417302 1445.4704
|
|
||||||
8000 1 -0.37679433 0 0.30981165 1.1957462 1448.9419
|
|
||||||
9000 1 -0.41492237 0 0.27168361 1.0747045 1450.089
|
|
||||||
10000 1 -0.40197739 0 0.28462859 1.0279259 1456.1397
|
|
||||||
11000 1 -0.43056157 0 0.25604441 1.0722172 1449.4829
|
|
||||||
12000 1 -0.41156343 0 0.27504255 1.1499381 1452.9273
|
|
||||||
13000 1 -0.41466957 0 0.27193641 1.0548151 1455.565
|
|
||||||
14000 1 -0.41349951 0 0.27310647 1.0064325 1459.8774
|
|
||||||
15000 1 -0.4058151 0 0.28079088 0.96339054 1459.8033
|
|
||||||
16000 1 -0.37996671 0 0.30663928 1.0352366 1455.9433
|
|
||||||
17000 1 -0.35238448 0 0.3342215 0.94045311 1467.1239
|
|
||||||
18000 1 -0.39054272 0 0.29606326 1.0575731 1462.7124
|
|
||||||
19000 1 -0.36310964 0 0.32349634 0.97451832 1467.3645
|
|
||||||
20000 1 -0.37725444 0 0.30935154 0.98660138 1461.9506
|
|
||||||
21000 1 -0.37974771 0 0.30685827 0.94488958 1460.4569
|
|
||||||
22000 1 -0.35523952 0 0.33136646 1.0169815 1461.2727
|
|
||||||
23000 1 -0.36389429 0 0.32271169 1.0120096 1467.6367
|
|
||||||
24000 1 -0.40916195 0 0.27744403 0.95800623 1463.0811
|
|
||||||
25000 1 -0.39382698 0 0.292779 0.95226646 1460.6167
|
|
||||||
Loop time of 1.79053 on 1 procs for 25000 steps with 769 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.497143 (27.7651)
|
|
||||||
Neigh time (%) = 0.13512 (7.54639)
|
|
||||||
Comm time (%) = 0.0265169 (1.48095)
|
|
||||||
Outpt time (%) = 0.147151 (8.21829)
|
|
||||||
Other time (%) = 0.984599 (54.9892)
|
|
||||||
|
|
||||||
Nlocal: 769 ave 769 max 769 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 44 ave 44 max 44 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 1647 ave 1647 max 1647 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1647
|
|
||||||
Ave neighs/atom = 2.14174
|
|
||||||
Neighbor list builds = 1647
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,135 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# 2d LJ obstacle flow
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
boundary p s p
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
neighbor 0.3 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
# create geometry
|
|
||||||
|
|
||||||
lattice hex 0.7
|
|
||||||
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
|
|
||||||
region box block 0 40 0 10 -0.25 0.25
|
|
||||||
create_box 3 box
|
|
||||||
Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089)
|
|
||||||
4 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 box
|
|
||||||
Created 840 atoms
|
|
||||||
|
|
||||||
mass 1 1.0
|
|
||||||
mass 2 1.0
|
|
||||||
mass 3 1.0
|
|
||||||
|
|
||||||
# LJ potentials
|
|
||||||
|
|
||||||
pair_style lj/cut 1.12246
|
|
||||||
pair_coeff * * 1.0 1.0 1.12246
|
|
||||||
|
|
||||||
# define groups
|
|
||||||
|
|
||||||
region 1 block INF INF INF 1.25 INF INF
|
|
||||||
group lower region 1
|
|
||||||
120 atoms in group lower
|
|
||||||
region 2 block INF INF 8.75 INF INF INF
|
|
||||||
group upper region 2
|
|
||||||
120 atoms in group upper
|
|
||||||
group boundary union lower upper
|
|
||||||
240 atoms in group boundary
|
|
||||||
group flow subtract all boundary
|
|
||||||
600 atoms in group flow
|
|
||||||
|
|
||||||
set group lower type 2
|
|
||||||
120 settings made for type
|
|
||||||
set group upper type 3
|
|
||||||
120 settings made for type
|
|
||||||
|
|
||||||
# initial velocities
|
|
||||||
|
|
||||||
compute mobile flow temp
|
|
||||||
velocity flow create 1.0 482748 temp mobile
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0
|
|
||||||
fix_modify 2 temp mobile
|
|
||||||
|
|
||||||
# Poiselle flow
|
|
||||||
|
|
||||||
velocity boundary set 0.0 0.0 0.0
|
|
||||||
fix 3 lower setforce 0.0 0.0 0.0
|
|
||||||
fix 4 upper setforce 0.0 NULL 0.0
|
|
||||||
fix 5 upper aveforce 0.0 -0.5 0.0
|
|
||||||
fix 6 flow addforce 1.0 0.0 0.0
|
|
||||||
|
|
||||||
# 2 obstacles
|
|
||||||
|
|
||||||
region void1 sphere 10 4 0 3
|
|
||||||
delete_atoms region void1
|
|
||||||
Deleted 36 atoms, new total = 804
|
|
||||||
region void2 sphere 20 7 0 3
|
|
||||||
delete_atoms region void2
|
|
||||||
Deleted 35 atoms, new total = 769
|
|
||||||
|
|
||||||
fix 7 flow indent 100 sphere 10 4 0 4
|
|
||||||
fix 8 flow indent 100 sphere 20 7 0 4
|
|
||||||
fix 9 all enforce2d
|
|
||||||
|
|
||||||
# Run
|
|
||||||
|
|
||||||
timestep 0.003
|
|
||||||
thermo 1000
|
|
||||||
thermo_modify temp mobile
|
|
||||||
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442)
|
|
||||||
|
|
||||||
dump 1 all atom 100 dump.obstacle
|
|
||||||
#dump 1 all custom 100 dump.custom id type x y z vx vy
|
|
||||||
|
|
||||||
run 25000
|
|
||||||
Memory usage per processor = 2.0558 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 1.0004177 0 0 0.68689281 0.46218884 1142.8674
|
|
||||||
1000 1 -0.32494012 0 0.36166587 1.2242587 1282.3056
|
|
||||||
2000 1 -0.37815616 0 0.30844982 1.0644647 1312.3508
|
|
||||||
3000 1 -0.49062349 0 0.1959825 1.524186 1322.0444
|
|
||||||
4000 1 -0.50104961 0 0.18555637 1.4608096 1367.4322
|
|
||||||
5000 1 -0.46523216 0 0.22137383 1.3335657 1406.7051
|
|
||||||
6000 1 -0.47059773 0 0.21600825 1.2548634 1423.0902
|
|
||||||
7000 1 -0.44657953 0 0.24002645 1.106616 1436.7658
|
|
||||||
8000 1 -0.43539162 0 0.25121437 1.0742654 1442.8753
|
|
||||||
9000 1 -0.38186467 0 0.30474131 1.0117035 1447.3876
|
|
||||||
10000 1 -0.39896866 0 0.28763732 1.0524893 1446.5995
|
|
||||||
11000 1 -0.37849424 0 0.30811174 1.0893542 1442.4734
|
|
||||||
12000 1 -0.39472467 0 0.29188132 1.0838529 1443.7807
|
|
||||||
13000 1 -0.37490702 0 0.31169896 1.1173928 1457.8891
|
|
||||||
14000 1 -0.36757971 0 0.31902627 1.027341 1463.8882
|
|
||||||
15000 1 -0.40485222 0 0.28175376 1.0862575 1461.3309
|
|
||||||
16000 1 -0.38136304 0 0.30524295 1.0094705 1460.0656
|
|
||||||
17000 1 -0.37412919 0 0.3124768 0.99444621 1458.5668
|
|
||||||
18000 1 -0.36780296 0 0.31880302 0.99102309 1454.7293
|
|
||||||
19000 1 -0.36676642 0 0.31983956 0.98342341 1456.8015
|
|
||||||
20000 1 -0.39037633 0 0.29622965 1.0065285 1458.0052
|
|
||||||
21000 1 -0.37528404 0 0.31132195 0.93202146 1457.1218
|
|
||||||
22000 1 -0.40600625 0 0.28059973 1.0458453 1457.5121
|
|
||||||
23000 1 -0.37632791 0 0.31027808 0.91482419 1461.225
|
|
||||||
24000 1 -0.37066269 0 0.31594329 0.97118976 1456.6596
|
|
||||||
25000 1 -0.39711429 0 0.28949169 0.99340063 1456.4638
|
|
||||||
Loop time of 0.985739 on 4 procs for 25000 steps with 769 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.12752 (12.9365)
|
|
||||||
Neigh time (%) = 0.0371044 (3.76412)
|
|
||||||
Comm time (%) = 0.235177 (23.858)
|
|
||||||
Outpt time (%) = 0.113567 (11.521)
|
|
||||||
Other time (%) = 0.47237 (47.9204)
|
|
||||||
|
|
||||||
Nlocal: 192.25 ave 234 max 156 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
|
||||||
Nghost: 42 ave 50 max 38 min
|
|
||||||
Histogram: 2 0 1 0 0 0 0 0 0 1
|
|
||||||
Neighs: 405 ave 561 max 281 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 1620
|
|
||||||
Ave neighs/atom = 2.10663
|
|
||||||
Neighbor list builds = 1629
|
|
||||||
Dangerous builds = 1
|
|
||||||
@ -1,159 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Solvated 5-mer peptide
|
|
||||||
|
|
||||||
units real
|
|
||||||
atom_style full
|
|
||||||
|
|
||||||
pair_style lj/charmm/coul/long 8.0 10.0 10.0
|
|
||||||
bond_style harmonic
|
|
||||||
angle_style charmm
|
|
||||||
dihedral_style charmm
|
|
||||||
improper_style harmonic
|
|
||||||
kspace_style pppm 0.0001
|
|
||||||
|
|
||||||
read_data data.peptide
|
|
||||||
3 = max bonds/atom
|
|
||||||
6 = max angles/atom
|
|
||||||
14 = max dihedrals/atom
|
|
||||||
1 = max impropers/atom
|
|
||||||
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
2004 atoms
|
|
||||||
2004 velocities
|
|
||||||
1365 bonds
|
|
||||||
786 angles
|
|
||||||
207 dihedrals
|
|
||||||
12 impropers
|
|
||||||
4 = max # of 1-2 neighbors
|
|
||||||
7 = max # of 1-3 neighbors
|
|
||||||
14 = max # of 1-4 neighbors
|
|
||||||
18 = max # of special neighbors
|
|
||||||
|
|
||||||
neighbor 2.0 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
timestep 2.0
|
|
||||||
|
|
||||||
thermo_style multi
|
|
||||||
thermo 50
|
|
||||||
|
|
||||||
fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
|
|
||||||
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
|
|
||||||
19 = # of size 2 clusters
|
|
||||||
6 = # of size 3 clusters
|
|
||||||
3 = # of size 4 clusters
|
|
||||||
640 = # of frozen angles
|
|
||||||
|
|
||||||
group peptide type <= 12
|
|
||||||
84 atoms in group peptide
|
|
||||||
dump 1 peptide atom 10 dump.peptide
|
|
||||||
|
|
||||||
compute bnd all property/local btype batom1 batom2
|
|
||||||
dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]
|
|
||||||
|
|
||||||
run 300
|
|
||||||
PPPM initialization ...
|
|
||||||
G vector = 0.268721
|
|
||||||
grid = 15 15 15
|
|
||||||
stencil order = 5
|
|
||||||
RMS precision = 4.86052e-05
|
|
||||||
using double precision FFTs
|
|
||||||
brick FFT buffer size/proc = 10648 3375 5808
|
|
||||||
SHAKE stats (type/ave/delta) on step 0
|
|
||||||
4 1.111 1.44264e-05
|
|
||||||
6 0.996998 7.26967e-06
|
|
||||||
8 1.08 1.32536e-05
|
|
||||||
10 1.111 1.22749e-05
|
|
||||||
12 1.08 1.11767e-05
|
|
||||||
14 0.96 0
|
|
||||||
18 0.957206 4.37979e-05
|
|
||||||
31 104.519 0.00396029
|
|
||||||
Memory usage per processor = 23.1624 Mbytes
|
|
||||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
|
||||||
TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005
|
|
||||||
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
|
|
||||||
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
|
||||||
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4762
|
|
||||||
---------------- Step 50 ----- CPU = 0.9789 (sec) ----------------
|
|
||||||
TotEng = -5247.5491 KinEng = 1132.4011 Temp = 281.4748
|
|
||||||
PotEng = -6379.9502 E_bond = 12.2118 E_angle = 31.7365
|
|
||||||
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1770
|
|
||||||
E_coul = 26803.9897 E_long = -33907.2410 Press = -1331.7985
|
|
||||||
SHAKE stats (type/ave/delta) on step 100
|
|
||||||
4 1.111 7.80799e-07
|
|
||||||
6 0.997 1.06209e-06
|
|
||||||
8 1.08 6.20484e-07
|
|
||||||
10 1.111 6.23444e-07
|
|
||||||
12 1.08 2.68063e-07
|
|
||||||
14 0.96 0
|
|
||||||
18 0.957201 5.38017e-06
|
|
||||||
31 104.52 0.000502314
|
|
||||||
---------------- Step 100 ----- CPU = 1.9692 (sec) ----------------
|
|
||||||
TotEng = -5257.9973 KinEng = 1078.0555 Temp = 267.9664
|
|
||||||
PotEng = -6336.0528 E_bond = 14.4828 E_angle = 43.4429
|
|
||||||
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3266
|
|
||||||
E_coul = 26786.2248 E_long = -33906.1028 Press = -648.6626
|
|
||||||
---------------- Step 150 ----- CPU = 2.9897 (sec) ----------------
|
|
||||||
TotEng = -5287.2844 KinEng = 1098.6039 Temp = 273.0740
|
|
||||||
PotEng = -6385.8883 E_bond = 17.4924 E_angle = 32.8593
|
|
||||||
E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9685
|
|
||||||
E_coul = 26716.7991 E_long = -33906.8220 Press = -333.1910
|
|
||||||
SHAKE stats (type/ave/delta) on step 200
|
|
||||||
4 1.111 2.18836e-07
|
|
||||||
6 0.997 1.50835e-07
|
|
||||||
8 1.08 6.58286e-08
|
|
||||||
10 1.111 5.55388e-07
|
|
||||||
12 1.08 1.99221e-07
|
|
||||||
14 0.96 0
|
|
||||||
18 0.957201 3.59665e-06
|
|
||||||
31 104.52 0.000388185
|
|
||||||
---------------- Step 200 ----- CPU = 3.9658 (sec) ----------------
|
|
||||||
TotEng = -5308.4533 KinEng = 1100.5081 Temp = 273.5473
|
|
||||||
PotEng = -6408.9613 E_bond = 18.2714 E_angle = 33.3035
|
|
||||||
E_dihed = 16.8150 E_impro = 2.6054 E_vdwl = 686.3253
|
|
||||||
E_coul = 26735.6522 E_long = -33901.9341 Press = -1470.4128
|
|
||||||
---------------- Step 250 ----- CPU = 4.9940 (sec) ----------------
|
|
||||||
TotEng = -5294.1792 KinEng = 1071.1638 Temp = 266.2533
|
|
||||||
PotEng = -6365.3431 E_bond = 14.2022 E_angle = 39.1951
|
|
||||||
E_dihed = 19.4554 E_impro = 3.1386 E_vdwl = 753.5442
|
|
||||||
E_coul = 26713.3850 E_long = -33908.2636 Press = -188.7517
|
|
||||||
SHAKE stats (type/ave/delta) on step 300
|
|
||||||
4 1.111 3.78179e-06
|
|
||||||
6 0.997001 3.49518e-06
|
|
||||||
8 1.08 2.09282e-06
|
|
||||||
10 1.111 5.64213e-06
|
|
||||||
12 1.08 2.10337e-06
|
|
||||||
14 0.96 0
|
|
||||||
18 0.957202 7.67601e-06
|
|
||||||
31 104.52 0.000806296
|
|
||||||
---------------- Step 300 ----- CPU = 6.0238 (sec) ----------------
|
|
||||||
TotEng = -5251.4367 KinEng = 1123.6268 Temp = 279.2938
|
|
||||||
PotEng = -6375.0634 E_bond = 14.2250 E_angle = 38.4733
|
|
||||||
E_dihed = 18.1306 E_impro = 2.3699 E_vdwl = 715.4579
|
|
||||||
E_coul = 26744.9481 E_long = -33908.6682 Press = -469.4706
|
|
||||||
Loop time of 6.02383 on 1 procs for 300 steps with 2004 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 4.59309 (76.2487)
|
|
||||||
Bond time (%) = 0.0151336 (0.251229)
|
|
||||||
Kspce time (%) = 0.68294 (11.3373)
|
|
||||||
Neigh time (%) = 0.624885 (10.3735)
|
|
||||||
Comm time (%) = 0.0330999 (0.549482)
|
|
||||||
Outpt time (%) = 0.00389695 (0.0646922)
|
|
||||||
Other time (%) = 0.0707846 (1.17508)
|
|
||||||
|
|
||||||
FFT time (% of Kspce) = 0.0814104 (11.9206)
|
|
||||||
FFT Gflps 3d (1d only) = 2.0208 3.32284
|
|
||||||
|
|
||||||
Nlocal: 2004 ave 2004 max 2004 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 11181 ave 11181 max 11181 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 708037 ave 708037 max 708037 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 708037
|
|
||||||
Ave neighs/atom = 353.312
|
|
||||||
Ave special neighs/atom = 2.34032
|
|
||||||
Neighbor list builds = 26
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
@ -1,159 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Solvated 5-mer peptide
|
|
||||||
|
|
||||||
units real
|
|
||||||
atom_style full
|
|
||||||
|
|
||||||
pair_style lj/charmm/coul/long 8.0 10.0 10.0
|
|
||||||
bond_style harmonic
|
|
||||||
angle_style charmm
|
|
||||||
dihedral_style charmm
|
|
||||||
improper_style harmonic
|
|
||||||
kspace_style pppm 0.0001
|
|
||||||
|
|
||||||
read_data data.peptide
|
|
||||||
3 = max bonds/atom
|
|
||||||
6 = max angles/atom
|
|
||||||
14 = max dihedrals/atom
|
|
||||||
1 = max impropers/atom
|
|
||||||
orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
2004 atoms
|
|
||||||
2004 velocities
|
|
||||||
1365 bonds
|
|
||||||
786 angles
|
|
||||||
207 dihedrals
|
|
||||||
12 impropers
|
|
||||||
4 = max # of 1-2 neighbors
|
|
||||||
7 = max # of 1-3 neighbors
|
|
||||||
14 = max # of 1-4 neighbors
|
|
||||||
18 = max # of special neighbors
|
|
||||||
|
|
||||||
neighbor 2.0 bin
|
|
||||||
neigh_modify delay 5
|
|
||||||
|
|
||||||
timestep 2.0
|
|
||||||
|
|
||||||
thermo_style multi
|
|
||||||
thermo 50
|
|
||||||
|
|
||||||
fix 1 all nvt temp 275.0 275.0 100.0 tchain 1
|
|
||||||
fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
|
|
||||||
19 = # of size 2 clusters
|
|
||||||
6 = # of size 3 clusters
|
|
||||||
3 = # of size 4 clusters
|
|
||||||
640 = # of frozen angles
|
|
||||||
|
|
||||||
group peptide type <= 12
|
|
||||||
84 atoms in group peptide
|
|
||||||
dump 1 peptide atom 10 dump.peptide
|
|
||||||
|
|
||||||
compute bnd all property/local btype batom1 batom2
|
|
||||||
dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3]
|
|
||||||
|
|
||||||
run 300
|
|
||||||
PPPM initialization ...
|
|
||||||
G vector = 0.268721
|
|
||||||
grid = 15 15 15
|
|
||||||
stencil order = 5
|
|
||||||
RMS precision = 4.86052e-05
|
|
||||||
using double precision FFTs
|
|
||||||
brick FFT buffer size/proc = 4312 960 3696
|
|
||||||
SHAKE stats (type/ave/delta) on step 0
|
|
||||||
4 1.111 1.44264e-05
|
|
||||||
6 0.996998 7.26967e-06
|
|
||||||
8 1.08 1.32536e-05
|
|
||||||
10 1.111 1.22749e-05
|
|
||||||
12 1.08 1.11767e-05
|
|
||||||
14 0.96 0
|
|
||||||
18 0.957206 4.37979e-05
|
|
||||||
31 104.519 0.00396029
|
|
||||||
Memory usage per processor = 10.6052 Mbytes
|
|
||||||
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
|
|
||||||
TotEng = -5237.4579 KinEng = 1134.9186 Temp = 282.1005
|
|
||||||
PotEng = -6372.3765 E_bond = 16.5572 E_angle = 36.3726
|
|
||||||
E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945
|
|
||||||
E_coul = 26771.8055 E_long = -33907.4679 Press = -845.4762
|
|
||||||
---------------- Step 50 ----- CPU = 0.2787 (sec) ----------------
|
|
||||||
TotEng = -5247.5491 KinEng = 1132.4011 Temp = 281.4748
|
|
||||||
PotEng = -6379.9502 E_bond = 12.2118 E_angle = 31.7365
|
|
||||||
E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1770
|
|
||||||
E_coul = 26803.9897 E_long = -33907.2410 Press = -1331.7985
|
|
||||||
SHAKE stats (type/ave/delta) on step 100
|
|
||||||
4 1.111 7.80799e-07
|
|
||||||
6 0.997 1.06209e-06
|
|
||||||
8 1.08 6.20484e-07
|
|
||||||
10 1.111 6.23444e-07
|
|
||||||
12 1.08 2.68063e-07
|
|
||||||
14 0.96 0
|
|
||||||
18 0.957201 5.38017e-06
|
|
||||||
31 104.52 0.000502314
|
|
||||||
---------------- Step 100 ----- CPU = 0.5594 (sec) ----------------
|
|
||||||
TotEng = -5257.9973 KinEng = 1078.0555 Temp = 267.9664
|
|
||||||
PotEng = -6336.0528 E_bond = 14.4828 E_angle = 43.4429
|
|
||||||
E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3266
|
|
||||||
E_coul = 26786.2248 E_long = -33906.1028 Press = -648.6626
|
|
||||||
---------------- Step 150 ----- CPU = 0.8540 (sec) ----------------
|
|
||||||
TotEng = -5287.2844 KinEng = 1098.6039 Temp = 273.0740
|
|
||||||
PotEng = -6385.8883 E_bond = 17.4924 E_angle = 32.8593
|
|
||||||
E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9685
|
|
||||||
E_coul = 26716.7991 E_long = -33906.8220 Press = -333.1910
|
|
||||||
SHAKE stats (type/ave/delta) on step 200
|
|
||||||
4 1.111 2.18836e-07
|
|
||||||
6 0.997 1.50835e-07
|
|
||||||
8 1.08 6.58286e-08
|
|
||||||
10 1.111 5.55388e-07
|
|
||||||
12 1.08 1.99221e-07
|
|
||||||
14 0.96 0
|
|
||||||
18 0.957201 3.59665e-06
|
|
||||||
31 104.52 0.000388185
|
|
||||||
---------------- Step 200 ----- CPU = 1.1363 (sec) ----------------
|
|
||||||
TotEng = -5308.4533 KinEng = 1100.5081 Temp = 273.5473
|
|
||||||
PotEng = -6408.9613 E_bond = 18.2714 E_angle = 33.3035
|
|
||||||
E_dihed = 16.8150 E_impro = 2.6054 E_vdwl = 686.3253
|
|
||||||
E_coul = 26735.6522 E_long = -33901.9341 Press = -1470.4128
|
|
||||||
---------------- Step 250 ----- CPU = 1.4334 (sec) ----------------
|
|
||||||
TotEng = -5294.1792 KinEng = 1071.1638 Temp = 266.2533
|
|
||||||
PotEng = -6365.3431 E_bond = 14.2022 E_angle = 39.1951
|
|
||||||
E_dihed = 19.4554 E_impro = 3.1386 E_vdwl = 753.5442
|
|
||||||
E_coul = 26713.3850 E_long = -33908.2636 Press = -188.7517
|
|
||||||
SHAKE stats (type/ave/delta) on step 300
|
|
||||||
4 1.111 3.78179e-06
|
|
||||||
6 0.997001 3.49518e-06
|
|
||||||
8 1.08 2.09282e-06
|
|
||||||
10 1.111 5.64213e-06
|
|
||||||
12 1.08 2.10337e-06
|
|
||||||
14 0.96 0
|
|
||||||
18 0.957202 7.67601e-06
|
|
||||||
31 104.52 0.000806296
|
|
||||||
---------------- Step 300 ----- CPU = 1.7303 (sec) ----------------
|
|
||||||
TotEng = -5251.4368 KinEng = 1123.6268 Temp = 279.2938
|
|
||||||
PotEng = -6375.0636 E_bond = 14.2250 E_angle = 38.4733
|
|
||||||
E_dihed = 18.1306 E_impro = 2.3699 E_vdwl = 715.4579
|
|
||||||
E_coul = 26744.9480 E_long = -33908.6682 Press = -469.4709
|
|
||||||
Loop time of 1.73038 on 4 procs for 300 steps with 2004 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.19151 (68.8584)
|
|
||||||
Bond time (%) = 0.00421888 (0.243812)
|
|
||||||
Kspce time (%) = 0.250195 (14.459)
|
|
||||||
Neigh time (%) = 0.15806 (9.13441)
|
|
||||||
Comm time (%) = 0.0630846 (3.64571)
|
|
||||||
Outpt time (%) = 0.00369966 (0.213807)
|
|
||||||
Other time (%) = 0.0596095 (3.44488)
|
|
||||||
|
|
||||||
FFT time (% of Kspce) = 0.0367641 (14.6942)
|
|
||||||
FFT Gflps 3d (1d only) = 4.47485 11.6077
|
|
||||||
|
|
||||||
Nlocal: 501 ave 508 max 490 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
||||||
Nghost: 6586.25 ave 6628 max 6548 min
|
|
||||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
|
||||||
Neighs: 177009 ave 180567 max 170213 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 1 1 1
|
|
||||||
|
|
||||||
Total # of neighbors = 708037
|
|
||||||
Ave neighs/atom = 353.312
|
|
||||||
Ave special neighs/atom = 2.34032
|
|
||||||
Neighbor list builds = 26
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
@ -1,81 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# small Peridynamic cylinder hit by projectile
|
|
||||||
|
|
||||||
units si
|
|
||||||
boundary s s s
|
|
||||||
atom_style peri
|
|
||||||
atom_modify map array
|
|
||||||
neighbor 0.0010 bin
|
|
||||||
|
|
||||||
# small target
|
|
||||||
|
|
||||||
lattice sc 0.0005
|
|
||||||
Lattice spacing in x,y,z = 0.0005 0.0005 0.0005
|
|
||||||
region target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box
|
|
||||||
create_box 1 target
|
|
||||||
Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 region target
|
|
||||||
Created 3487 atoms
|
|
||||||
|
|
||||||
pair_style peri/pmb
|
|
||||||
pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
|
|
||||||
set group all density 2200
|
|
||||||
3487 settings made for density
|
|
||||||
set group all volume 1.25e-10
|
|
||||||
3487 settings made for volume
|
|
||||||
velocity all set 0.0 0.0 0.0 sum no units box
|
|
||||||
fix 1 all nve
|
|
||||||
|
|
||||||
# spherical indenter to shatter target
|
|
||||||
|
|
||||||
variable y0 equal 0.00155
|
|
||||||
variable vy equal -100
|
|
||||||
variable y equal "v_y0 + step*dt*v_vy"
|
|
||||||
|
|
||||||
fix 2 all indent 1e17 sphere 0.0000 v_y 0.0000 0.0015 units box
|
|
||||||
|
|
||||||
compute 1 all damage/atom
|
|
||||||
timestep 1.0e-7
|
|
||||||
thermo 100
|
|
||||||
|
|
||||||
dump 1 all custom 100 dump.peri id type x y z c_1
|
|
||||||
|
|
||||||
run 1000
|
|
||||||
Peridynamic bonds:
|
|
||||||
total # of bonds = 335966
|
|
||||||
bonds/atom = 96.3482
|
|
||||||
Memory usage per processor = 24.3063 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 0 0 0 0 0 5.41008e-07
|
|
||||||
100 1.7890585e+24 552721.8 0 681881.47 1.5915936e+11 5.41008e-07
|
|
||||||
200 1.3549879e+27 3097027.6 0 1.0091931e+08 1.0978012e+14 5.9404973e-07
|
|
||||||
300 3.3009625e+27 6331254.8 0 2.4464163e+08 1.8437951e+14 8.6166616e-07
|
|
||||||
400 3.815184e+27 6225081.7 0 2.8165928e+08 1.7151711e+14 1.0705801e-06
|
|
||||||
500 4.2580877e+27 20212686 0 3.2762196e+08 1.5382376e+14 1.3323008e-06
|
|
||||||
600 5.5126512e+27 30861342 0 4.2884284e+08 1.6440558e+14 1.6138199e-06
|
|
||||||
700 1.1807414e+28 23119941 0 8.7554687e+08 2.8055357e+14 2.0255833e-06
|
|
||||||
800 1.2424839e+28 2407365.2 0 8.994088e+08 2.269543e+14 2.6348959e-06
|
|
||||||
900 1.2358398e+28 4532420.8 0 8.9673716e+08 1.8249063e+14 3.2593627e-06
|
|
||||||
1000 1.2341036e+28 3219674.5 0 8.9417099e+08 1.5276012e+14 3.8882369e-06
|
|
||||||
Loop time of 20.4975 on 1 procs for 1000 steps with 3487 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 19.7817 (96.5078)
|
|
||||||
Neigh time (%) = 0.544173 (2.65483)
|
|
||||||
Comm time (%) = 0.00148797 (0.00725928)
|
|
||||||
Outpt time (%) = 0.0562642 (0.274493)
|
|
||||||
Other time (%) = 0.113892 (0.55564)
|
|
||||||
|
|
||||||
Nlocal: 3487 ave 3487 max 3487 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 567135 ave 567135 max 567135 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 1.20908e+06 ave 1.20908e+06 max 1.20908e+06 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1209076
|
|
||||||
Ave neighs/atom = 346.738
|
|
||||||
Neighbor list builds = 46
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,81 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# small Peridynamic cylinder hit by projectile
|
|
||||||
|
|
||||||
units si
|
|
||||||
boundary s s s
|
|
||||||
atom_style peri
|
|
||||||
atom_modify map array
|
|
||||||
neighbor 0.0010 bin
|
|
||||||
|
|
||||||
# small target
|
|
||||||
|
|
||||||
lattice sc 0.0005
|
|
||||||
Lattice spacing in x,y,z = 0.0005 0.0005 0.0005
|
|
||||||
region target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box
|
|
||||||
create_box 1 target
|
|
||||||
Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005)
|
|
||||||
2 by 1 by 2 MPI processor grid
|
|
||||||
create_atoms 1 region target
|
|
||||||
Created 3487 atoms
|
|
||||||
|
|
||||||
pair_style peri/pmb
|
|
||||||
pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
|
|
||||||
set group all density 2200
|
|
||||||
3487 settings made for density
|
|
||||||
set group all volume 1.25e-10
|
|
||||||
3487 settings made for volume
|
|
||||||
velocity all set 0.0 0.0 0.0 sum no units box
|
|
||||||
fix 1 all nve
|
|
||||||
|
|
||||||
# spherical indenter to shatter target
|
|
||||||
|
|
||||||
variable y0 equal 0.00155
|
|
||||||
variable vy equal -100
|
|
||||||
variable y equal "v_y0 + step*dt*v_vy"
|
|
||||||
|
|
||||||
fix 2 all indent 1e17 sphere 0.0000 v_y 0.0000 0.0015 units box
|
|
||||||
|
|
||||||
compute 1 all damage/atom
|
|
||||||
timestep 1.0e-7
|
|
||||||
thermo 100
|
|
||||||
|
|
||||||
dump 1 all custom 100 dump.peri id type x y z c_1
|
|
||||||
|
|
||||||
run 1000
|
|
||||||
Peridynamic bonds:
|
|
||||||
total # of bonds = 335966
|
|
||||||
bonds/atom = 96.3482
|
|
||||||
Memory usage per processor = 18.8075 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press Volume
|
|
||||||
0 0 0 0 0 0 5.41008e-07
|
|
||||||
100 1.7890585e+24 552721.8 0 681881.47 1.5915936e+11 5.41008e-07
|
|
||||||
200 1.3549879e+27 3097027.6 0 1.0091931e+08 1.0978012e+14 5.9404973e-07
|
|
||||||
300 3.3009625e+27 6331254.8 0 2.4464163e+08 1.8437951e+14 8.6166616e-07
|
|
||||||
400 3.815184e+27 6225081.7 0 2.8165928e+08 1.7151711e+14 1.0705801e-06
|
|
||||||
500 4.2580877e+27 20212686 0 3.2762196e+08 1.5382376e+14 1.3323008e-06
|
|
||||||
600 5.5126512e+27 30861342 0 4.2884284e+08 1.6440558e+14 1.6138199e-06
|
|
||||||
700 1.1807414e+28 23119941 0 8.7554687e+08 2.8055357e+14 2.0255833e-06
|
|
||||||
800 1.2424839e+28 2407365.3 0 8.994088e+08 2.269543e+14 2.6348959e-06
|
|
||||||
900 1.2358398e+28 4532420.4 0 8.9673716e+08 1.8249063e+14 3.2593627e-06
|
|
||||||
1000 1.2341035e+28 3219665.5 0 8.9417095e+08 1.5276012e+14 3.8882369e-06
|
|
||||||
Loop time of 5.88161 on 4 procs for 1000 steps with 3487 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 5.07499 (86.2858)
|
|
||||||
Neigh time (%) = 0.140587 (2.39029)
|
|
||||||
Comm time (%) = 0.571109 (9.71008)
|
|
||||||
Outpt time (%) = 0.0524437 (0.891656)
|
|
||||||
Other time (%) = 0.0424765 (0.722191)
|
|
||||||
|
|
||||||
Nlocal: 871.75 ave 907 max 837 min
|
|
||||||
Histogram: 1 0 0 0 1 1 0 0 0 1
|
|
||||||
Nghost: 1343.25 ave 1378 max 1308 min
|
|
||||||
Histogram: 1 0 0 0 0 2 0 0 0 1
|
|
||||||
Neighs: 141784 ave 169570 max 116650 min
|
|
||||||
Histogram: 1 1 0 0 0 0 0 1 0 1
|
|
||||||
FullNghs: 302269 ave 346070 max 260820 min
|
|
||||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 1209076
|
|
||||||
Ave neighs/atom = 346.738
|
|
||||||
Neighbor list builds = 46
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,93 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Pour 2d granular particles into container
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
atom_style sphere
|
|
||||||
boundary f fm p
|
|
||||||
newton off
|
|
||||||
communicate single vel yes
|
|
||||||
|
|
||||||
region reg block 0 100 0 50 -0.5 0.5 units box
|
|
||||||
create_box 1 reg
|
|
||||||
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
|
|
||||||
neighbor 0.2 bin
|
|
||||||
neigh_modify delay 0
|
|
||||||
|
|
||||||
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
|
|
||||||
# are used in this example file to produce a quick simulation and movie.
|
|
||||||
# More appropriate values for realistic simulations would be
|
|
||||||
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
|
|
||||||
|
|
||||||
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
|
||||||
pair_coeff * *
|
|
||||||
|
|
||||||
timestep 0.001
|
|
||||||
|
|
||||||
fix 1 all nve/sphere
|
|
||||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
|
||||||
fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
|
|
||||||
fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
|
|
||||||
|
|
||||||
region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box
|
|
||||||
fix ins all pour 1000 1 4767548 vol 0.4 10 diam 0.5 1.0 region slab
|
|
||||||
Particle insertion: 224 every 3000 steps, 1000 by step 12001
|
|
||||||
|
|
||||||
fix 3 all enforce2d
|
|
||||||
|
|
||||||
compute 1 all erotate/sphere
|
|
||||||
thermo_style custom step atoms ke c_1 vol
|
|
||||||
thermo 1000
|
|
||||||
thermo_modify lost ignore norm no
|
|
||||||
compute_modify thermo_temp dynamic yes
|
|
||||||
|
|
||||||
dump id all atom 250 dump.pour
|
|
||||||
run 25000
|
|
||||||
Memory usage per processor = 9.58 Mbytes
|
|
||||||
Step Atoms KinEng 1 Volume
|
|
||||||
0 0 -0 0 5000
|
|
||||||
1000 224 185.87695 0 5000
|
|
||||||
2000 224 348.08417 0 5000
|
|
||||||
3000 224 565.2162 0 5000
|
|
||||||
4000 448 1042.9716 0 5000
|
|
||||||
5000 448 1542.0614 0 5000
|
|
||||||
6000 448 1766.5136 41.192729 5000
|
|
||||||
7000 672 1846.4596 67.352592 5000
|
|
||||||
8000 672 1814.3429 92.898167 5000
|
|
||||||
9000 672 1662.3648 111.88805 5000
|
|
||||||
10000 896 1654.7992 91.210682 5000
|
|
||||||
11000 896 1539.2643 72.174442 5000
|
|
||||||
12000 896 1479.3613 60.304466 5000
|
|
||||||
13000 1000 1464.6099 54.360683 5000
|
|
||||||
14000 1000 1357.776 50.981395 5000
|
|
||||||
15000 1000 1129.2816 50.644045 5000
|
|
||||||
16000 1000 795.55925 47.94934 5000
|
|
||||||
17000 1000 448.80612 42.4465 5000
|
|
||||||
18000 1000 320.15236 34.231318 5000
|
|
||||||
19000 1000 150.74762 35.789901 5000
|
|
||||||
20000 1000 49.636313 19.317565 5000
|
|
||||||
21000 1000 24.980341 13.517257 5000
|
|
||||||
22000 1000 17.164368 9.7652983 5000
|
|
||||||
23000 1000 15.131329 7.6229469 5000
|
|
||||||
24000 1000 13.291283 5.8822567 5000
|
|
||||||
25000 1000 12.481182 3.8348041 5000
|
|
||||||
Loop time of 2.97817 on 1 procs for 25000 steps with 1000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.23279 (41.3941)
|
|
||||||
Neigh time (%) = 0.302755 (10.1658)
|
|
||||||
Comm time (%) = 0.0113213 (0.380143)
|
|
||||||
Outpt time (%) = 0.0628569 (2.11059)
|
|
||||||
Other time (%) = 1.36845 (45.9494)
|
|
||||||
|
|
||||||
Nlocal: 1000 ave 1000 max 1000 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 2377 ave 2377 max 2377 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 2377
|
|
||||||
Ave neighs/atom = 2.377
|
|
||||||
Neighbor list builds = 2001
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,93 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Pour 2d granular particles into container
|
|
||||||
|
|
||||||
dimension 2
|
|
||||||
atom_style sphere
|
|
||||||
boundary f fm p
|
|
||||||
newton off
|
|
||||||
communicate single vel yes
|
|
||||||
|
|
||||||
region reg block 0 100 0 50 -0.5 0.5 units box
|
|
||||||
create_box 1 reg
|
|
||||||
Created orthogonal box = (0 0 -0.5) to (100 50 0.5)
|
|
||||||
4 by 1 by 1 MPI processor grid
|
|
||||||
|
|
||||||
neighbor 0.2 bin
|
|
||||||
neigh_modify delay 0
|
|
||||||
|
|
||||||
# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001)
|
|
||||||
# are used in this example file to produce a quick simulation and movie.
|
|
||||||
# More appropriate values for realistic simulations would be
|
|
||||||
# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian).
|
|
||||||
|
|
||||||
pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0
|
|
||||||
pair_coeff * *
|
|
||||||
|
|
||||||
timestep 0.001
|
|
||||||
|
|
||||||
fix 1 all nve/sphere
|
|
||||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
|
||||||
fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100
|
|
||||||
fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL
|
|
||||||
|
|
||||||
region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box
|
|
||||||
fix ins all pour 1000 1 4767548 vol 0.4 10 diam 0.5 1.0 region slab
|
|
||||||
Particle insertion: 224 every 3000 steps, 1000 by step 12001
|
|
||||||
|
|
||||||
fix 3 all enforce2d
|
|
||||||
|
|
||||||
compute 1 all erotate/sphere
|
|
||||||
thermo_style custom step atoms ke c_1 vol
|
|
||||||
thermo 1000
|
|
||||||
thermo_modify lost ignore norm no
|
|
||||||
compute_modify thermo_temp dynamic yes
|
|
||||||
|
|
||||||
dump id all atom 250 dump.pour
|
|
||||||
run 25000
|
|
||||||
Memory usage per processor = 9.54553 Mbytes
|
|
||||||
Step Atoms KinEng 1 Volume
|
|
||||||
0 0 -0 0 5000
|
|
||||||
1000 224 185.87695 0 5000
|
|
||||||
2000 224 348.08417 0 5000
|
|
||||||
3000 224 565.2162 0 5000
|
|
||||||
4000 448 1042.9716 0 5000
|
|
||||||
5000 448 1542.0614 0 5000
|
|
||||||
6000 448 1766.5136 41.192729 5000
|
|
||||||
7000 672 1846.4596 67.352592 5000
|
|
||||||
8000 672 1814.3429 92.898167 5000
|
|
||||||
9000 672 1662.3648 111.88805 5000
|
|
||||||
10000 896 1652.9645 91.148046 5000
|
|
||||||
11000 896 1544.0839 72.455734 5000
|
|
||||||
12000 896 1482.8514 61.292588 5000
|
|
||||||
13000 1000 1475.79 53.415861 5000
|
|
||||||
14000 1000 1352.8641 48.564355 5000
|
|
||||||
15000 1000 1139.726 49.60352 5000
|
|
||||||
16000 1000 764.34421 48.189757 5000
|
|
||||||
17000 1000 455.09361 40.071967 5000
|
|
||||||
18000 1000 327.13469 31.827836 5000
|
|
||||||
19000 1000 148.91195 27.999011 5000
|
|
||||||
20000 1000 38.454385 18.618798 5000
|
|
||||||
21000 1000 22.643678 12.282344 5000
|
|
||||||
22000 1000 15.147799 9.0623019 5000
|
|
||||||
23000 1000 14.799777 6.3928279 5000
|
|
||||||
24000 1000 13.08654 4.3024153 5000
|
|
||||||
25000 1000 9.9394032 2.8165017 5000
|
|
||||||
Loop time of 1.00262 on 4 procs for 25000 steps with 1000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.317535 (31.6705)
|
|
||||||
Neigh time (%) = 0.0773075 (7.71053)
|
|
||||||
Comm time (%) = 0.0878609 (8.76312)
|
|
||||||
Outpt time (%) = 0.0486338 (4.85067)
|
|
||||||
Other time (%) = 0.471284 (47.0052)
|
|
||||||
|
|
||||||
Nlocal: 250 ave 256 max 242 min
|
|
||||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
|
||||||
Nghost: 17.75 ave 27 max 10 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
|
||||||
Neighs: 593.25 ave 615 max 562 min
|
|
||||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 2373
|
|
||||||
Ave neighs/atom = 2.373
|
|
||||||
Neighbor list builds = 1970
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,140 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Pour granular particles into chute container, then induce flow
|
|
||||||
|
|
||||||
atom_style sphere
|
|
||||||
boundary p p fm
|
|
||||||
newton off
|
|
||||||
communicate single vel yes
|
|
||||||
|
|
||||||
region reg block -10 10 -10 10 -0.5 16 units box
|
|
||||||
create_box 1 reg
|
|
||||||
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
|
|
||||||
neighbor 0.2 bin
|
|
||||||
neigh_modify delay 0
|
|
||||||
|
|
||||||
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
|
|
||||||
# are used in this example file to produce a quick simulation and movie.
|
|
||||||
# More appropriate values for realistic simulations would be
|
|
||||||
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
|
|
||||||
|
|
||||||
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
|
|
||||||
pair_coeff * *
|
|
||||||
|
|
||||||
timestep 0.001
|
|
||||||
|
|
||||||
fix 1 all nve/sphere
|
|
||||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
|
||||||
fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
|
|
||||||
|
|
||||||
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
|
|
||||||
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
|
|
||||||
Particle insertion: 402 every 3162 steps, 3000 by step 22135
|
|
||||||
|
|
||||||
compute 1 all erotate/sphere
|
|
||||||
thermo_style custom step atoms ke c_1 vol
|
|
||||||
thermo 1000
|
|
||||||
thermo_modify lost ignore norm no
|
|
||||||
compute_modify thermo_temp dynamic yes
|
|
||||||
|
|
||||||
dump id all atom 1000 dump.pour
|
|
||||||
run 25000
|
|
||||||
Memory usage per processor = 9.46169 Mbytes
|
|
||||||
Step Atoms KinEng 1 Volume
|
|
||||||
0 0 -0 0 6600
|
|
||||||
1000 402 779.98578 0 6600
|
|
||||||
2000 402 1424.4252 0 6600
|
|
||||||
3000 402 1425.0863 12.9927 6600
|
|
||||||
4000 804 1724.8532 47.325647 6600
|
|
||||||
5000 804 1598.6681 64.779741 6600
|
|
||||||
6000 804 1364.8231 61.75911 6600
|
|
||||||
7000 1206 1519.7287 69.028648 6600
|
|
||||||
8000 1206 1409.6162 62.604938 6600
|
|
||||||
9000 1206 1243.5344 53.025705 6600
|
|
||||||
10000 1608 1400.9581 57.452979 6600
|
|
||||||
11000 1608 1225.6036 52.631505 6600
|
|
||||||
12000 1608 1184.2735 45.623535 6600
|
|
||||||
13000 2010 1298.3639 50.266254 6600
|
|
||||||
14000 2010 1177.6607 41.899866 6600
|
|
||||||
15000 2010 986.18539 45.283438 6600
|
|
||||||
16000 2412 1032.5845 41.218715 6600
|
|
||||||
17000 2412 1024.6469 39.790283 6600
|
|
||||||
18000 2412 913.80876 40.351496 6600
|
|
||||||
19000 2814 1010.144 39.468447 6600
|
|
||||||
20000 2814 953.92496 40.689106 6600
|
|
||||||
21000 2814 762.62053 42.228087 6600
|
|
||||||
22000 2814 517.63012 38.535819 6600
|
|
||||||
23000 3000 424.8833 34.836058 6600
|
|
||||||
24000 3000 363.8636 21.972506 6600
|
|
||||||
25000 3000 210.08035 24.819644 6600
|
|
||||||
Loop time of 9.40419 on 1 procs for 25000 steps with 3000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 5.45799 (58.0379)
|
|
||||||
Neigh time (%) = 1.0322 (10.9759)
|
|
||||||
Comm time (%) = 0.250612 (2.66489)
|
|
||||||
Outpt time (%) = 0.0380349 (0.404446)
|
|
||||||
Other time (%) = 2.62535 (27.9168)
|
|
||||||
|
|
||||||
Nlocal: 3000 ave 3000 max 3000 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 670 ave 670 max 670 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 13595 ave 13595 max 13595 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 13595
|
|
||||||
Ave neighs/atom = 4.53167
|
|
||||||
Neighbor list builds = 1152
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
unfix ins
|
|
||||||
fix 2 all gravity 1.0 chute 26.0
|
|
||||||
run 25000
|
|
||||||
Memory usage per processor = 10.2619 Mbytes
|
|
||||||
Step Atoms KinEng 1 Volume
|
|
||||||
25000 3000 210.08035 24.819644 6600
|
|
||||||
26000 3000 114.38566 17.150932 6600
|
|
||||||
27000 3000 104.67608 12.322911 6600
|
|
||||||
28000 3000 183.35846 11.491313 6600
|
|
||||||
29000 3000 304.77431 13.371079 6600
|
|
||||||
30000 3000 483.13283 15.775148 6600
|
|
||||||
31000 3000 698.65983 22.583167 6600
|
|
||||||
32000 3000 997.91493 29.132887 6600
|
|
||||||
33000 3000 1381.6582 36.071846 6600
|
|
||||||
34000 3000 1807.7933 39.766028 6600
|
|
||||||
35000 3000 2308.8013 49.301118 6600
|
|
||||||
36000 3000 2872.3529 55.638219 6600
|
|
||||||
37000 3000 3528.2521 68.672321 6600
|
|
||||||
38000 3000 4243.7668 78.210271 6600
|
|
||||||
39000 3000 5050.5727 86.453776 6600
|
|
||||||
40000 3000 5777.2063 90.664206 6600
|
|
||||||
41000 3000 6697.0059 105.74557 6600
|
|
||||||
42000 3000 7649.5485 121.09489 6600
|
|
||||||
43000 3000 8695.8277 129.0904 6600
|
|
||||||
44000 3000 9843.446 146.82081 6600
|
|
||||||
45000 3000 10998.776 143.2563 6600
|
|
||||||
46000 3000 12138.363 170.04079 6600
|
|
||||||
47000 3000 13412.445 174.29258 6600
|
|
||||||
48000 3000 14479.945 179.49372 6600
|
|
||||||
49000 3000 15616.206 182.18045 6600
|
|
||||||
50000 3000 16633.42 195.0737 6600
|
|
||||||
Loop time of 18.5002 on 1 procs for 25000 steps with 3000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 12.0726 (65.2567)
|
|
||||||
Neigh time (%) = 1.54973 (8.37683)
|
|
||||||
Comm time (%) = 0.540591 (2.92209)
|
|
||||||
Outpt time (%) = 0.0597088 (0.322747)
|
|
||||||
Other time (%) = 4.27755 (23.1217)
|
|
||||||
|
|
||||||
Nlocal: 3000 ave 3000 max 3000 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 747 ave 747 max 747 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 13861 ave 13861 max 13861 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 13861
|
|
||||||
Ave neighs/atom = 4.62033
|
|
||||||
Neighbor list builds = 807
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,140 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Pour granular particles into chute container, then induce flow
|
|
||||||
|
|
||||||
atom_style sphere
|
|
||||||
boundary p p fm
|
|
||||||
newton off
|
|
||||||
communicate single vel yes
|
|
||||||
|
|
||||||
region reg block -10 10 -10 10 -0.5 16 units box
|
|
||||||
create_box 1 reg
|
|
||||||
Created orthogonal box = (-10 -10 -0.5) to (10 10 16)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
|
|
||||||
neighbor 0.2 bin
|
|
||||||
neigh_modify delay 0
|
|
||||||
|
|
||||||
# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001)
|
|
||||||
# are used in this example file to produce a quick simulation and movie.
|
|
||||||
# More appropriate values for realistic simulations would be
|
|
||||||
# k = 2.0e5 and dt = 0.0001, as in bench/in.chute.
|
|
||||||
|
|
||||||
pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0
|
|
||||||
pair_coeff * *
|
|
||||||
|
|
||||||
timestep 0.001
|
|
||||||
|
|
||||||
fix 1 all nve/sphere
|
|
||||||
fix 2 all gravity 1.0 spherical 0.0 -180.0
|
|
||||||
fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0
|
|
||||||
|
|
||||||
region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box
|
|
||||||
fix ins all pour 3000 1 300719 vol 0.13 50 region slab
|
|
||||||
Particle insertion: 402 every 3162 steps, 3000 by step 22135
|
|
||||||
|
|
||||||
compute 1 all erotate/sphere
|
|
||||||
thermo_style custom step atoms ke c_1 vol
|
|
||||||
thermo 1000
|
|
||||||
thermo_modify lost ignore norm no
|
|
||||||
compute_modify thermo_temp dynamic yes
|
|
||||||
|
|
||||||
dump id all atom 1000 dump.pour
|
|
||||||
run 25000
|
|
||||||
Memory usage per processor = 9.33681 Mbytes
|
|
||||||
Step Atoms KinEng 1 Volume
|
|
||||||
0 0 -0 0 6600
|
|
||||||
1000 402 779.98578 0 6600
|
|
||||||
2000 402 1424.4252 0 6600
|
|
||||||
3000 402 1425.0863 12.9927 6600
|
|
||||||
4000 804 1724.8627 47.36161 6600
|
|
||||||
5000 804 1599.9516 63.808734 6600
|
|
||||||
6000 804 1359.1774 63.495338 6600
|
|
||||||
7000 1206 1532.7896 68.602762 6600
|
|
||||||
8000 1206 1403.0157 62.695773 6600
|
|
||||||
9000 1206 1247.1628 52.19506 6600
|
|
||||||
10000 1608 1387.5362 50.008374 6600
|
|
||||||
11000 1608 1228.9965 56.530496 6600
|
|
||||||
12000 1608 1182.7545 41.38682 6600
|
|
||||||
13000 2010 1319.2313 50.362256 6600
|
|
||||||
14000 2010 1190.8341 41.724733 6600
|
|
||||||
15000 2010 988.00931 42.639716 6600
|
|
||||||
16000 2412 1031.9305 42.375533 6600
|
|
||||||
17000 2412 1023.2524 38.401997 6600
|
|
||||||
18000 2412 888.81798 40.234895 6600
|
|
||||||
19000 2814 1013.2166 37.977584 6600
|
|
||||||
20000 2814 961.0454 42.964962 6600
|
|
||||||
21000 2814 756.00399 43.054932 6600
|
|
||||||
22000 2814 503.12293 39.636291 6600
|
|
||||||
23000 3000 412.84921 37.815016 6600
|
|
||||||
24000 3000 353.49951 20.864487 6600
|
|
||||||
25000 3000 222.50381 24.26074 6600
|
|
||||||
Loop time of 2.95472 on 4 procs for 25000 steps with 3000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.40256 (47.4686)
|
|
||||||
Neigh time (%) = 0.270042 (9.13935)
|
|
||||||
Comm time (%) = 0.360771 (12.21)
|
|
||||||
Outpt time (%) = 0.0365846 (1.23818)
|
|
||||||
Other time (%) = 0.88476 (29.9439)
|
|
||||||
|
|
||||||
Nlocal: 750 ave 767 max 734 min
|
|
||||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
|
||||||
Nghost: 380.5 ave 388 max 372 min
|
|
||||||
Histogram: 1 0 0 0 0 1 1 0 0 1
|
|
||||||
Neighs: 3552 ave 3598 max 3519 min
|
|
||||||
Histogram: 1 0 1 0 1 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 14208
|
|
||||||
Ave neighs/atom = 4.736
|
|
||||||
Neighbor list builds = 1152
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
unfix ins
|
|
||||||
fix 2 all gravity 1.0 chute 26.0
|
|
||||||
run 25000
|
|
||||||
Memory usage per processor = 10.1161 Mbytes
|
|
||||||
Step Atoms KinEng 1 Volume
|
|
||||||
25000 3000 222.50381 24.26074 6600
|
|
||||||
26000 3000 103.84389 17.673297 6600
|
|
||||||
27000 3000 117.46883 12.700769 6600
|
|
||||||
28000 3000 202.8228 11.854593 6600
|
|
||||||
29000 3000 338.12554 14.379583 6600
|
|
||||||
30000 3000 530.86986 19.321511 6600
|
|
||||||
31000 3000 824.66397 26.939631 6600
|
|
||||||
32000 3000 1155.8653 30.710187 6600
|
|
||||||
33000 3000 1546.6549 39.339113 6600
|
|
||||||
34000 3000 1977.8218 45.981666 6600
|
|
||||||
35000 3000 2493.4385 56.240346 6600
|
|
||||||
36000 3000 3128.6938 61.747587 6600
|
|
||||||
37000 3000 3751.9442 68.433001 6600
|
|
||||||
38000 3000 4449.2141 80.107271 6600
|
|
||||||
39000 3000 5236.7855 88.674736 6600
|
|
||||||
40000 3000 6065.0048 98.949373 6600
|
|
||||||
41000 3000 6988.557 108.17154 6600
|
|
||||||
42000 3000 7978.2872 122.87119 6600
|
|
||||||
43000 3000 9163.9553 140.17673 6600
|
|
||||||
44000 3000 10400.417 145.57715 6600
|
|
||||||
45000 3000 11691.456 177.59735 6600
|
|
||||||
46000 3000 13208.301 188.38293 6600
|
|
||||||
47000 3000 14621.935 175.09272 6600
|
|
||||||
48000 3000 15911.432 200.24219 6600
|
|
||||||
49000 3000 17240.493 211.19416 6600
|
|
||||||
50000 3000 18716.039 229.23732 6600
|
|
||||||
Loop time of 5.63779 on 4 procs for 25000 steps with 3000 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 3.14085 (55.7107)
|
|
||||||
Neigh time (%) = 0.425642 (7.5498)
|
|
||||||
Comm time (%) = 0.570795 (10.1244)
|
|
||||||
Outpt time (%) = 0.0593259 (1.05229)
|
|
||||||
Other time (%) = 1.44118 (25.5628)
|
|
||||||
|
|
||||||
Nlocal: 750 ave 767 max 738 min
|
|
||||||
Histogram: 1 0 1 0 1 0 0 0 0 1
|
|
||||||
Nghost: 403.75 ave 414 max 396 min
|
|
||||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
|
||||||
Neighs: 3687.25 ave 3795 max 3643 min
|
|
||||||
Histogram: 2 1 0 0 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 14749
|
|
||||||
Ave neighs/atom = 4.91633
|
|
||||||
Neighbor list builds = 832
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,630 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
Processor partition = 0
|
|
||||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
|
||||||
# events occur when a neighboring atom diffuses to the vacant site
|
|
||||||
# run this on multiple partitions as
|
|
||||||
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
|
||||||
|
|
||||||
#log none
|
|
||||||
|
|
||||||
units metal
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
atom_modify map array
|
|
||||||
boundary p p p
|
|
||||||
atom_modify sort 0 0.0
|
|
||||||
|
|
||||||
# temperature
|
|
||||||
|
|
||||||
variable t equal 1800.0
|
|
||||||
|
|
||||||
# coordination number cutoff
|
|
||||||
|
|
||||||
variable r equal 2.835
|
|
||||||
|
|
||||||
# minimization parameters
|
|
||||||
|
|
||||||
variable etol equal 1.0e-5
|
|
||||||
variable ftol equal 1.0e-5
|
|
||||||
variable maxiter equal 100
|
|
||||||
variable maxeval equal 100
|
|
||||||
variable dmax equal 1.0e-1
|
|
||||||
|
|
||||||
# diamond unit cell
|
|
||||||
|
|
||||||
variable a equal 5.431
|
|
||||||
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
|
||||||
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
|
||||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
|
||||||
|
|
||||||
region myreg block 0 4 0 4 0 4
|
|
||||||
create_box 1 myreg
|
|
||||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 region myreg
|
|
||||||
Created 512 atoms
|
|
||||||
|
|
||||||
mass 1 28.06
|
|
||||||
|
|
||||||
group Si type 1
|
|
||||||
512 atoms in group Si
|
|
||||||
|
|
||||||
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
|
||||||
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
|
||||||
|
|
||||||
# make a vacancy
|
|
||||||
|
|
||||||
group del id 300
|
|
||||||
1 atoms in group del
|
|
||||||
delete_atoms group del
|
|
||||||
Deleted 1 atoms, new total = 511
|
|
||||||
|
|
||||||
pair_style sw
|
|
||||||
pair_coeff * * Si.sw Si
|
|
||||||
|
|
||||||
thermo 10
|
|
||||||
|
|
||||||
fix 1 all nvt temp $t $t 0.1
|
|
||||||
fix 1 all nvt temp 1800 $t 0.1
|
|
||||||
fix 1 all nvt temp 1800 1800 0.1
|
|
||||||
|
|
||||||
timestep 1.0e-3
|
|
||||||
neighbor 1.0 bin
|
|
||||||
neigh_modify every 1 delay 10 check yes
|
|
||||||
|
|
||||||
# equilibrate
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 2.02216 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
|
||||||
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
|
||||||
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
|
||||||
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
|
||||||
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
|
||||||
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
|
||||||
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
|
||||||
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
|
||||||
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
|
||||||
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
|
||||||
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
|
||||||
Loop time of 0.193194 on 1 procs for 100 steps with 511 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.189124 (97.8932)
|
|
||||||
Neigh time (%) = 0.00134206 (0.694669)
|
|
||||||
Comm time (%) = 0.000858307 (0.444272)
|
|
||||||
Outpt time (%) = 8.13007e-05 (0.0420825)
|
|
||||||
Other time (%) = 0.00178862 (0.925814)
|
|
||||||
|
|
||||||
Nlocal: 511 ave 511 max 511 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1017 ave 1017 max 1017 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 13996 ave 13996 max 13996 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 13996
|
|
||||||
Ave neighs/atom = 27.3894
|
|
||||||
Neighbor list builds = 2
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
# only output atoms near vacancy
|
|
||||||
|
|
||||||
compute coord all coord/atom $r
|
|
||||||
compute coord all coord/atom 2.835
|
|
||||||
dump events all custom 1 dump.prd id type x y z
|
|
||||||
dump_modify events thresh c_coord != 4
|
|
||||||
|
|
||||||
compute patom all pe/atom
|
|
||||||
compute pe all reduce sum c_patom
|
|
||||||
compute satom all stress/atom
|
|
||||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
|
||||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
|
||||||
|
|
||||||
thermo_style custom step temp pe c_pe press v_press
|
|
||||||
|
|
||||||
compute 1 all event/displace 0.5
|
|
||||||
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
|
|
||||||
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:199)
|
|
||||||
Memory usage per processor = 3.73877 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
|
||||||
110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593
|
|
||||||
119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722
|
|
||||||
Loop time of 0.054163 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
|
||||||
110 1453.2509 -2126.4979 -2126.4979 16449.583 -16449.583
|
|
||||||
120 1640.3958 -2113.5727 -2113.5727 18469.616 -18469.616
|
|
||||||
130 1765.8167 -2109.1554 -2109.1554 19438.152 -19438.152
|
|
||||||
140 1727.5983 -2102.4557 -2102.4557 18703.763 -18703.763
|
|
||||||
150 1873.8652 -2105.5049 -2105.5049 18700.015 -18700.015
|
|
||||||
160 1740.1521 -2099.9445 -2099.9445 17850.695 -17850.695
|
|
||||||
170 1854.5372 -2101.9702 -2101.9702 17723.367 -17723.367
|
|
||||||
180 1788.5252 -2099.7644 -2099.7644 17796.757 -17796.757
|
|
||||||
190 1782.0313 -2097.2111 -2097.2111 17085.932 -17085.932
|
|
||||||
200 1761.1774 -2093.3215 -2093.3215 16509.756 -16509.756
|
|
||||||
Loop time of 0.218796 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
100 1761.1774 -2093.3215 -2093.3215 16509.756 -16509.756
|
|
||||||
110 1739.6511 -2090.6077 -2090.6077 15948.63 -15948.63
|
|
||||||
120 1712.9864 -2087.5346 -2087.5346 16028.758 -16028.758
|
|
||||||
130 1632.023 -2080.8455 -2080.8455 16292.761 -16292.761
|
|
||||||
140 1733.3057 -2086.0742 -2086.0742 15090.31 -15090.31
|
|
||||||
150 1739.3938 -2084.9124 -2084.9124 15081.918 -15081.918
|
|
||||||
160 1656.2093 -2077.9071 -2077.9071 16611.003 -16611.003
|
|
||||||
170 1734.9792 -2081.5311 -2081.5311 16511.598 -16511.598
|
|
||||||
180 1867.0258 -2088.5786 -2088.5786 16517.663 -16517.663
|
|
||||||
190 1859.2979 -2086.5014 -2086.5014 15835.134 -15835.134
|
|
||||||
200 1868.7353 -2085.7395 -2085.7395 15039.302 -15039.302
|
|
||||||
Loop time of 0.225404 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
200 1868.7353 -2085.7395 -2085.7395 15039.302 -15039.302
|
|
||||||
216 1868.7353 -2213.2677 -2213.2677 9444.9178 -9444.9178
|
|
||||||
Loop time of 0.0421531 on 1 procs for 16 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
200 1868.7353 -2083.245 -2083.245 15572.348 -15572.348
|
|
||||||
210 1881.8867 -2082.857 -2082.857 15333.566 -15333.566
|
|
||||||
220 1935.757 -2085.3056 -2085.3056 15507.872 -15507.872
|
|
||||||
230 1912.3683 -2082.841 -2082.841 14338.661 -14338.661
|
|
||||||
240 1753.2588 -2071.6079 -2071.6079 13605.421 -13605.421
|
|
||||||
250 1728.2117 -2069.2341 -2069.2341 12820.588 -12820.588
|
|
||||||
260 1835.1212 -2075.4787 -2075.4787 11970.037 -11970.037
|
|
||||||
270 1760.8425 -2069.7609 -2069.7609 13431.399 -13431.399
|
|
||||||
280 1819.1145 -2072.7978 -2072.7978 13843.416 -13843.416
|
|
||||||
290 1931.6502 -2079.3975 -2079.3975 14257.316 -14257.316
|
|
||||||
300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
|
|
||||||
Loop time of 0.229863 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
|
|
||||||
318 1991.315 -2213.2946 -2213.2946 10290.671 -10290.671
|
|
||||||
Loop time of 0.0474689 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782
|
|
||||||
310 1912.141 -2083.3513 -2083.3513 14100.457 -14100.457
|
|
||||||
320 1767.1362 -2080.7508 -2080.7508 13738.15 -13738.15
|
|
||||||
330 1893.2627 -2086.4709 -2086.4709 13308.437 -13308.437
|
|
||||||
340 1779.3615 -2084.7222 -2084.7222 11290.367 -11290.367
|
|
||||||
350 1840.5794 -2087.0052 -2087.0052 12245.306 -12245.306
|
|
||||||
360 1712.927 -2080.8869 -2080.8869 11630.287 -11630.287
|
|
||||||
370 1795.1829 -2080.1542 -2080.1542 11903.52 -11903.52
|
|
||||||
380 1828.9719 -2081.6588 -2081.6588 12611.779 -12611.779
|
|
||||||
390 1860.397 -2085.2626 -2085.2626 11645.979 -11645.979
|
|
||||||
400 1720.6814 -2079.6644 -2079.6644 10689.828 -10689.828
|
|
||||||
Loop time of 0.227062 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
300 1720.6814 -2079.6644 -2079.6644 10689.828 -10689.828
|
|
||||||
310 1717.6388 -2079.0268 -2079.0268 10581.957 -10581.957
|
|
||||||
320 1789.9235 -2083.2531 -2083.2531 11258.441 -11258.441
|
|
||||||
330 1764.9794 -2081.0181 -2081.0181 11462.171 -11462.171
|
|
||||||
340 1726.7798 -2077.8759 -2077.8759 11685.977 -11685.977
|
|
||||||
350 1794.5158 -2081.6454 -2081.6454 11583.204 -11583.204
|
|
||||||
360 1808.19 -2081.8003 -2081.8003 12387.732 -12387.732
|
|
||||||
370 1858.3457 -2084.3825 -2084.3825 13197.68 -13197.68
|
|
||||||
380 1906.8872 -2086.92 -2086.92 13054.839 -13054.839
|
|
||||||
390 1848.16 -2082.5114 -2082.5114 13515.286 -13515.286
|
|
||||||
400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
|
|
||||||
Loop time of 0.227389 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
|
|
||||||
417 1820.8925 -2213.2897 -2213.2897 9117.3067 -9117.3067
|
|
||||||
Loop time of 0.042871 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79
|
|
||||||
410 1847.8771 -2081.6391 -2081.6391 12838.569 -12838.569
|
|
||||||
420 1782.8346 -2076.9831 -2076.9831 12294.226 -12294.226
|
|
||||||
430 1758.055 -2074.9742 -2074.9742 11409.107 -11409.107
|
|
||||||
440 1849.7159 -2080.6063 -2080.6063 11615.729 -11615.729
|
|
||||||
450 1869.1231 -2081.506 -2081.506 12455.826 -12455.826
|
|
||||||
460 1790.313 -2075.9994 -2075.9994 13049.633 -13049.633
|
|
||||||
470 1815.1995 -2077.3516 -2077.3516 13045.061 -13045.061
|
|
||||||
480 1880.6611 -2081.396 -2081.396 11970.764 -11970.764
|
|
||||||
490 1815.7853 -2076.9102 -2076.9102 12251.974 -12251.974
|
|
||||||
500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
|
|
||||||
Loop time of 0.229265 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
|
|
||||||
517 1864.8064 -2213.2124 -2213.2124 9411.2128 -9411.2128
|
|
||||||
Loop time of 0.0424261 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614
|
|
||||||
510 1834.5308 -2077.9186 -2077.9186 12623.531 -12623.531
|
|
||||||
520 1821.9414 -2077.0496 -2077.0496 13905.708 -13905.708
|
|
||||||
530 1926.5524 -2083.9748 -2083.9748 14022.223 -14022.223
|
|
||||||
540 1900.0475 -2082.3932 -2082.3932 13519.516 -13519.516
|
|
||||||
550 1844.7474 -2079.0522 -2079.0522 13017.172 -13017.172
|
|
||||||
560 1851.9925 -2079.9135 -2079.9135 12830.136 -12830.136
|
|
||||||
570 1817.9413 -2078.1133 -2078.1133 12446.332 -12446.332
|
|
||||||
580 1765.4615 -2075.1011 -2075.1011 11172.734 -11172.734
|
|
||||||
590 1841.9645 -2080.5964 -2080.5964 11252.344 -11252.344
|
|
||||||
600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
|
|
||||||
Loop time of 0.227968 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
|
|
||||||
619 1832.5281 -2213.2705 -2213.2705 9195.2704 -9195.2704
|
|
||||||
Loop time of 0.0435331 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158
|
|
||||||
610 1787.5429 -2078.0256 -2078.0256 13240.463 -13240.463
|
|
||||||
620 1823.7995 -2080.9486 -2080.9486 12375.051 -12375.051
|
|
||||||
630 1853.2062 -2083.4589 -2083.4589 12983.625 -12983.625
|
|
||||||
640 1834.2035 -2082.851 -2082.851 13067.13 -13067.13
|
|
||||||
650 1789.0195 -2080.5378 -2080.5378 12947.796 -12947.796
|
|
||||||
660 1805.2876 -2082.2756 -2082.2756 12528.317 -12528.317
|
|
||||||
670 1839.5253 -2085.2087 -2085.2087 12508.998 -12508.998
|
|
||||||
680 1819.135 -2084.6004 -2084.6004 12615.631 -12615.631
|
|
||||||
690 1742.0477 -2080.2199 -2080.2199 12867.541 -12867.541
|
|
||||||
700 1771.846 -2082.8491 -2082.8491 11627.605 -11627.605
|
|
||||||
Loop time of 0.226393 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
700 1771.846 -2082.8491 -2082.8491 11627.605 -11627.605
|
|
||||||
716 1771.846 -2213.2414 -2213.2414 8780.9495 -8780.9495
|
|
||||||
Loop time of 0.0363538 on 1 procs for 16 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
700 1771.846 -2088.3939 -2088.3939 12152.346 -12152.346
|
|
||||||
710 1762.7562 -2088.4048 -2088.4048 11588.828 -11588.828
|
|
||||||
720 1677.307 -2083.3065 -2083.3065 10323.038 -10323.038
|
|
||||||
730 1638.8947 -2081.1322 -2081.1322 10662.708 -10662.708
|
|
||||||
740 1733.4188 -2087.5736 -2087.5736 11190.078 -11190.078
|
|
||||||
750 1745.235 -2088.4473 -2088.4473 12275.541 -12275.541
|
|
||||||
760 1799.948 -2092.108 -2092.108 13287.26 -13287.26
|
|
||||||
770 1805.9054 -2092.5319 -2092.5319 14221.436 -14221.436
|
|
||||||
780 1802.4038 -2092.3583 -2092.3583 13453.411 -13453.411
|
|
||||||
790 1728.5017 -2087.5173 -2087.5173 12749.412 -12749.412
|
|
||||||
800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
|
|
||||||
Loop time of 0.226539 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
|
|
||||||
817 1695.7727 -2213.2643 -2213.2643 8256.0666 -8256.0666
|
|
||||||
Loop time of 0.045238 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9
|
|
||||||
810 1723.8878 -2077.4775 -2077.4775 14056.576 -14056.576
|
|
||||||
820 1819.4569 -2078.5591 -2078.5591 14126.224 -14126.224
|
|
||||||
830 1857.684 -2082.1666 -2082.1666 13988.119 -13988.119
|
|
||||||
840 1817.2451 -2083.1231 -2083.1231 13507.31 -13507.31
|
|
||||||
850 1801.7367 -2083.0485 -2083.0485 13398.987 -13398.987
|
|
||||||
860 1800.2129 -2082.8677 -2082.8677 13538.068 -13538.068
|
|
||||||
870 1829.4598 -2084.6232 -2084.6232 13353.506 -13353.506
|
|
||||||
880 1713.8058 -2078.7287 -2078.7287 12668.351 -12668.351
|
|
||||||
890 1801.1051 -2078.5303 -2078.5303 12620.955 -12620.955
|
|
||||||
900 1878.837 -2083.4562 -2083.4562 12162.469 -12162.469
|
|
||||||
Loop time of 0.227415 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
800 1878.837 -2083.4562 -2083.4562 12162.469 -12162.469
|
|
||||||
810 1875.9494 -2083.067 -2083.067 12404.086 -12404.086
|
|
||||||
820 1765.2324 -2075.6435 -2075.6435 12708.749 -12708.749
|
|
||||||
830 1805.1712 -2078.1447 -2078.1447 12187.198 -12187.198
|
|
||||||
840 1899.9714 -2084.2726 -2084.2726 12555.644 -12555.644
|
|
||||||
850 1823.6926 -2079.2062 -2079.2062 12933.086 -12933.086
|
|
||||||
860 1809.2646 -2078.2623 -2078.2623 11742.131 -11742.131
|
|
||||||
870 1909.7967 -2084.9627 -2084.9627 11229.754 -11229.754
|
|
||||||
880 1764.4244 -2075.5143 -2075.5143 11457.095 -11457.095
|
|
||||||
890 1771.6808 -2076.1399 -2076.1399 11453.854 -11453.854
|
|
||||||
900 1865.5698 -2082.4582 -2082.4582 11659.558 -11659.558
|
|
||||||
Loop time of 0.227548 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
900 1865.5698 -2082.4582 -2082.4582 11659.558 -11659.558
|
|
||||||
919 1865.5698 -2213.3124 -2213.3124 9426.4803 -9426.4803
|
|
||||||
Loop time of 0.048948 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
900 1865.5698 -2081.8053 -2081.8053 13628.128 -13628.128
|
|
||||||
910 1841.8133 -2080.4515 -2080.4515 13654.3 -13654.3
|
|
||||||
920 1749.7144 -2074.6188 -2074.6188 12839.204 -12839.204
|
|
||||||
930 1821.6017 -2079.6013 -2079.6013 12167.782 -12167.782
|
|
||||||
940 1780.9248 -2077.1578 -2077.1578 12235.554 -12235.554
|
|
||||||
950 1762.8345 -2076.2012 -2076.2012 11833.919 -11833.919
|
|
||||||
960 1806.203 -2079.2727 -2079.2727 12022.387 -12022.387
|
|
||||||
970 1804.2459 -2079.3716 -2079.3716 12365.406 -12365.406
|
|
||||||
980 1761.8387 -2076.7964 -2076.7964 12458.703 -12458.703
|
|
||||||
990 1836.2958 -2081.9304 -2081.9304 12598.164 -12598.164
|
|
||||||
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
|
|
||||||
Loop time of 0.227442 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
|
|
||||||
1017 1865.0257 -2213.2668 -2213.2668 9416.317 -9416.317
|
|
||||||
Loop time of 0.042254 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459
|
|
||||||
1010 1761.782 -2083.3408 -2083.3408 12613.089 -12613.089
|
|
||||||
1020 1770.1696 -2081.6751 -2081.6751 12434.518 -12434.518
|
|
||||||
1030 1768.5769 -2079.8994 -2079.8994 12854.085 -12854.085
|
|
||||||
1040 1792.1357 -2079.6761 -2079.6761 12773.174 -12773.174
|
|
||||||
1050 1806.4749 -2080.3993 -2080.3993 13958.637 -13958.637
|
|
||||||
1060 1845.1324 -2083.7096 -2083.7096 13427.182 -13427.182
|
|
||||||
1070 1876.1853 -2089.1565 -2089.1565 12775.944 -12775.944
|
|
||||||
1080 1765.8044 -2087.3727 -2087.3727 12387.705 -12387.705
|
|
||||||
1090 1838.2298 -2090.426 -2090.426 12939.571 -12939.571
|
|
||||||
1100 1704.553 -2084.6714 -2084.6714 12988.172 -12988.172
|
|
||||||
Loop time of 0.225438 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1000 1704.553 -2084.6714 -2084.6714 12988.172 -12988.172
|
|
||||||
1010 1772.8609 -2089.6666 -2089.6666 12540.188 -12540.188
|
|
||||||
1020 1770.1379 -2089.9786 -2089.9786 12184.488 -12184.488
|
|
||||||
1030 1656.6786 -2082.9255 -2082.9255 12022.316 -12022.316
|
|
||||||
1040 1702.4827 -2086.2684 -2086.2684 10641.654 -10641.654
|
|
||||||
1050 1674.8977 -2084.6421 -2084.6421 11257.979 -11257.979
|
|
||||||
1060 1676.1205 -2084.7766 -2084.7766 12111.764 -12111.764
|
|
||||||
1070 1778.8497 -2091.4724 -2091.4724 12971.534 -12971.534
|
|
||||||
1080 1779.3081 -2091.3613 -2091.3613 12566.776 -12566.776
|
|
||||||
1090 1668.192 -2083.8243 -2083.8243 12813.326 -12813.326
|
|
||||||
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
|
|
||||||
Loop time of 0.226201 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
|
|
||||||
1116 1754.5887 -2213.2659 -2213.2659 8660.0106 -8660.0106
|
|
||||||
Loop time of 0.0410688 on 1 procs for 16 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818
|
|
||||||
1110 1848.3952 -2094.8662 -2094.8662 12871.151 -12871.151
|
|
||||||
1120 1738.0586 -2087.0603 -2087.0603 13998.616 -13998.616
|
|
||||||
1130 1728.3695 -2085.8036 -2085.8036 14319.362 -14319.362
|
|
||||||
1140 1841.826 -2092.4967 -2092.4967 13691.837 -13691.837
|
|
||||||
1150 1797.9782 -2088.7251 -2088.7251 13942.683 -13942.683
|
|
||||||
1160 1783.6033 -2086.8622 -2086.8622 13738.416 -13738.416
|
|
||||||
1170 1807.3027 -2087.4147 -2087.4147 13420.976 -13420.976
|
|
||||||
1180 1815.9792 -2086.9303 -2086.9303 12722.057 -12722.057
|
|
||||||
1190 1739.4179 -2080.8105 -2080.8105 12854.023 -12854.023
|
|
||||||
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
|
|
||||||
Loop time of 0.226756 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
|
|
||||||
1218 1761.8697 -2213.3017 -2213.3017 8713.6317 -8713.6317
|
|
||||||
Loop time of 0.047081 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665
|
|
||||||
1210 1760.7244 -2079.9528 -2079.9528 12012.593 -12012.593
|
|
||||||
1220 1752.9287 -2078.2871 -2078.2871 11916.806 -11916.806
|
|
||||||
1230 1838.3629 -2082.7918 -2082.7918 12841.149 -12841.149
|
|
||||||
1240 1870.3467 -2083.881 -2083.881 13974.686 -13974.686
|
|
||||||
1250 1781.4455 -2077.1866 -2077.1866 13743.967 -13743.967
|
|
||||||
1260 1829.5891 -2079.6638 -2079.6638 12847.61 -12847.61
|
|
||||||
1270 1859.3421 -2081.0235 -2081.0235 12227.579 -12227.579
|
|
||||||
1280 1778.2976 -2075.2099 -2075.2099 12092.041 -12092.041
|
|
||||||
1290 1802.5006 -2076.4007 -2076.4007 12166.805 -12166.805
|
|
||||||
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
|
|
||||||
Loop time of 0.228955 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
|
|
||||||
1319 1858.5552 -2213.2905 -2213.2905 9377.5263 -9377.5263
|
|
||||||
Loop time of 0.0523891 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68
|
|
||||||
1310 1883.892 -2081.1414 -2081.1414 13154.969 -13154.969
|
|
||||||
1320 1918.1413 -2083.2747 -2083.2747 14133.403 -14133.403
|
|
||||||
1330 1939.2365 -2084.7147 -2084.7147 14302.027 -14302.027
|
|
||||||
1340 1866.4525 -2080.1222 -2080.1222 14374.257 -14374.257
|
|
||||||
1350 1810.4562 -2076.7079 -2076.7079 12997.156 -12997.156
|
|
||||||
1360 1814.6292 -2077.2746 -2077.2746 11910.098 -11910.098
|
|
||||||
1370 1755.1167 -2073.6137 -2073.6137 11855.888 -11855.888
|
|
||||||
1380 1782.5531 -2075.6399 -2075.6399 12156.35 -12156.35
|
|
||||||
1390 1816.7724 -2078.0849 -2078.0849 12765.305 -12765.305
|
|
||||||
1400 1837.2515 -2079.6383 -2079.6383 13124.564 -13124.564
|
|
||||||
Loop time of 0.226615 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1400 1837.2515 -2079.6383 -2079.6383 13124.564 -13124.564
|
|
||||||
1418 1837.2515 -2213.2909 -2213.2909 9231.4256 -9231.4256
|
|
||||||
Loop time of 0.045079 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1400 1837.2515 -2083.1407 -2083.1407 12986.943 -12986.943
|
|
||||||
1410 1822.713 -2082.4248 -2082.4248 14004.789 -14004.789
|
|
||||||
1420 1832.5229 -2083.3398 -2083.3398 15470.52 -15470.52
|
|
||||||
1430 1914.5807 -2089.0996 -2089.0996 15354.125 -15354.125
|
|
||||||
1440 1857.9286 -2085.8454 -2085.8454 13988.104 -13988.104
|
|
||||||
1450 1754.4226 -2079.5406 -2079.5406 13819.892 -13819.892
|
|
||||||
1460 1818.444 -2084.2673 -2084.2673 12996.924 -12996.924
|
|
||||||
1470 1825.4699 -2085.2741 -2085.2741 12289.466 -12289.466
|
|
||||||
1480 1723.4843 -2079.0743 -2079.0743 12726.17 -12726.17
|
|
||||||
1490 1818.4232 -2085.8377 -2085.8377 12243.424 -12243.424
|
|
||||||
1500 1808.3404 -2085.6948 -2085.6948 11928.53 -11928.53
|
|
||||||
Loop time of 0.228456 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1500 1808.3404 -2085.6948 -2085.6948 11928.53 -11928.53
|
|
||||||
1519 1808.3404 -2213.302 -2213.302 9037.7704 -9037.7704
|
|
||||||
Loop time of 0.051872 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1500 1808.3404 -2088.1491 -2088.1491 13315.668 -13315.668
|
|
||||||
1510 1935.1323 -2097.1896 -2097.1896 13464.858 -13464.858
|
|
||||||
1520 1678.3356 -2081.0029 -2081.0029 13813.289 -13813.289
|
|
||||||
1530 1740.6495 -2085.7701 -2085.7701 12852.328 -12852.328
|
|
||||||
1540 1858.7458 -2094.2425 -2094.2425 11105.92 -11105.92
|
|
||||||
1550 1599.0288 -2077.7804 -2077.7804 10438.389 -10438.389
|
|
||||||
1560 1555.965 -2075.3756 -2075.3756 11066.476 -11066.476
|
|
||||||
1570 1782.1645 -2090.5618 -2090.5618 11513.89 -11513.89
|
|
||||||
1580 1639.6945 -2081.3242 -2081.3242 13028.031 -13028.031
|
|
||||||
1590 1706.6709 -2085.7625 -2085.7625 13989.78 -13989.78
|
|
||||||
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
|
|
||||||
Loop time of 0.226932 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
|
|
||||||
1617 2022.0741 -2213.2036 -2213.2036 10476.808 -10476.808
|
|
||||||
Loop time of 0.0423861 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472
|
|
||||||
1610 1709.9018 -2082.1738 -2082.1738 11779.399 -11779.399
|
|
||||||
1620 1843.2806 -2085.0227 -2085.0227 12079.368 -12079.368
|
|
||||||
1630 1781.7944 -2083.8272 -2083.8272 11339.308 -11339.308
|
|
||||||
1640 1858.9199 -2087.7445 -2087.7445 11680.172 -11680.172
|
|
||||||
1650 1676.4808 -2079.6354 -2079.6354 10807.862 -10807.862
|
|
||||||
1660 1784.4381 -2078.5909 -2078.5909 10825.528 -10825.528
|
|
||||||
1670 1797.7974 -2078.4044 -2078.4044 11402.613 -11402.613
|
|
||||||
1680 1832.5315 -2080.5079 -2080.5079 12031.263 -12031.263
|
|
||||||
1690 1859.9425 -2084.4511 -2084.4511 12027.239 -12027.239
|
|
||||||
1700 1746.6608 -2080.9402 -2080.9402 11194.592 -11194.592
|
|
||||||
Loop time of 0.226488 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1600 1746.6608 -2080.9402 -2080.9402 11194.592 -11194.592
|
|
||||||
1610 1719.0554 -2079.054 -2079.054 11178.847 -11178.847
|
|
||||||
1620 1785.874 -2083.3136 -2083.3136 11151.584 -11151.584
|
|
||||||
1630 1709.212 -2078.0262 -2078.0262 11909.487 -11909.487
|
|
||||||
1640 1724.909 -2078.7337 -2078.7337 12338.207 -12338.207
|
|
||||||
1650 1851.0445 -2086.6016 -2086.6016 13182.101 -13182.101
|
|
||||||
1660 1877.9938 -2087.9289 -2087.9289 13545.96 -13545.96
|
|
||||||
1670 1859.7098 -2086.3587 -2086.3587 13586.735 -13586.735
|
|
||||||
1680 1856.0077 -2085.8266 -2085.8266 13326.439 -13326.439
|
|
||||||
1690 1852.5537 -2085.3781 -2085.3781 12829.132 -12829.132
|
|
||||||
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
|
|
||||||
Loop time of 0.22924 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
|
|
||||||
1719 1781.9012 -2213.2828 -2213.2828 8850.0906 -8850.0906
|
|
||||||
Loop time of 0.04285 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182
|
|
||||||
1710 1744.9008 -2077.9268 -2077.9268 11732.091 -11732.091
|
|
||||||
1720 1752.0816 -2078.1361 -2078.1361 11741.531 -11741.531
|
|
||||||
1730 1828.2888 -2082.842 -2082.842 11720.773 -11720.773
|
|
||||||
1740 1786.3351 -2079.7361 -2079.7361 12450.459 -12450.459
|
|
||||||
1750 1778.8339 -2078.8936 -2078.8936 13103.956 -13103.956
|
|
||||||
1760 1869.5607 -2084.4952 -2084.4952 13328.105 -13328.105
|
|
||||||
1770 1901.6696 -2086.2777 -2086.2777 13723.6 -13723.6
|
|
||||||
1780 1863.4556 -2083.5556 -2083.5556 14468.139 -14468.139
|
|
||||||
1790 1783.3884 -2078.1381 -2078.1381 14221.764 -14221.764
|
|
||||||
1800 1808.5452 -2079.6622 -2079.6622 12177.545 -12177.545
|
|
||||||
Loop time of 0.227876 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1800 1808.5452 -2079.6622 -2079.6622 12177.545 -12177.545
|
|
||||||
1819 1808.5452 -2213.309 -2213.309 9036.9782 -9036.9782
|
|
||||||
Loop time of 0.0527811 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1800 1808.5452 -2076.1141 -2076.1141 12641.91 -12641.91
|
|
||||||
1810 1782.0254 -2074.2029 -2074.2029 11987.656 -11987.656
|
|
||||||
1820 1834.1279 -2077.4569 -2077.4569 11478.352 -11478.352
|
|
||||||
1830 1791.6785 -2074.4904 -2074.4904 11268.276 -11268.276
|
|
||||||
1840 1710.0109 -2068.909 -2068.909 10673.193 -10673.193
|
|
||||||
1850 1793.8245 -2074.1497 -2074.1497 11497.954 -11497.954
|
|
||||||
1860 1876.3222 -2079.2504 -2079.2504 12338.777 -12338.777
|
|
||||||
1870 1854.3831 -2077.5204 -2077.5204 13414.981 -13414.981
|
|
||||||
1880 1873.4141 -2078.5705 -2078.5705 13586.534 -13586.534
|
|
||||||
1890 1905.1875 -2080.5343 -2080.5343 13730.745 -13730.745
|
|
||||||
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
|
|
||||||
Loop time of 0.228732 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
|
|
||||||
1920 1928.0686 -2213.2849 -2213.2849 9852.9888 -9852.9888
|
|
||||||
Loop time of 0.0546579 on 1 procs for 20 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816
|
|
||||||
1910 1792.83 -2084.9923 -2084.9923 14194.264 -14194.264
|
|
||||||
1920 1848.1085 -2088.3062 -2088.3062 14021.427 -14021.427
|
|
||||||
1930 1801.6152 -2088.6097 -2088.6097 12402.211 -12402.211
|
|
||||||
1940 1728.0714 -2084.0635 -2084.0635 12172.687 -12172.687
|
|
||||||
1950 1873.5978 -2089.1424 -2089.1424 12450.15 -12450.15
|
|
||||||
1960 1750.3387 -2086.13 -2086.13 11887.665 -11887.665
|
|
||||||
1970 1810.8301 -2087.1529 -2087.1529 12874.661 -12874.661
|
|
||||||
1980 1698.2365 -2080.73 -2080.73 12126.298 -12126.298
|
|
||||||
1990 1825.6087 -2082.7204 -2082.7204 12862.535 -12862.535
|
|
||||||
2000 1743.674 -2079.3142 -2079.3142 12724.32 -12724.32
|
|
||||||
Loop time of 0.225392 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1900 1743.674 -2079.3142 -2079.3142 12724.32 -12724.32
|
|
||||||
1910 1792.7661 -2082.8528 -2082.8528 12367.878 -12367.878
|
|
||||||
1920 1800.2311 -2083.6545 -2083.6545 11883.087 -11883.087
|
|
||||||
1930 1804.2647 -2084.2645 -2084.2645 12020.625 -12020.625
|
|
||||||
1940 1854.7421 -2088.0162 -2088.0162 12265.553 -12265.553
|
|
||||||
1950 1748.1756 -2081.4807 -2081.4807 12398.959 -12398.959
|
|
||||||
1960 1715.3022 -2079.7847 -2079.7847 11986.482 -11986.482
|
|
||||||
1970 1809.2371 -2086.4247 -2086.4247 11679.461 -11679.461
|
|
||||||
1980 1800.4344 -2086.3399 -2086.3399 12025.457 -12025.457
|
|
||||||
1990 1697.0311 -2080.0216 -2080.0216 12687.338 -12687.338
|
|
||||||
2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
|
|
||||||
Loop time of 0.225257 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
|
|
||||||
2019 1742.3339 -2213.2888 -2213.2888 8577.2768 -8577.2768
|
|
||||||
Loop time of 0.05128 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588
|
|
||||||
2010 1819.1825 -2088.9481 -2088.9481 10969.804 -10969.804
|
|
||||||
2020 1688.1794 -2080.7333 -2080.7333 12075.819 -12075.819
|
|
||||||
2030 1742.9277 -2084.7042 -2084.7042 12353.472 -12353.472
|
|
||||||
2040 1852.3585 -2092.2678 -2092.2678 12215.689 -12215.689
|
|
||||||
2050 1752.6535 -2086.0967 -2086.0967 12274.557 -12274.557
|
|
||||||
2060 1678.177 -2081.5424 -2081.5424 12559.192 -12559.192
|
|
||||||
2070 1796.9922 -2089.6689 -2089.6689 12144.946 -12144.946
|
|
||||||
2080 1801.5169 -2090.2547 -2090.2547 12446.852 -12446.852
|
|
||||||
2090 1759.1092 -2087.7653 -2087.7653 12345.933 -12345.933
|
|
||||||
2100 1761.5053 -2088.2279 -2088.2279 12750.987 -12750.987
|
|
||||||
Loop time of 0.228941 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.34912 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2100 1761.5053 -2088.2279 -2088.2279 12750.987 -12750.987
|
|
||||||
2117 1761.5053 -2213.3069 -2213.3069 8711.9275 -8711.9275
|
|
||||||
Loop time of 0.0467501 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.66248 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2100 1761.5053 -2081.5748 -2081.5748 11355.026 -11355.026
|
|
||||||
Loop time of 7.15226 on 1 procs for 17 steps with 511 atoms
|
|
||||||
|
|
||||||
PRD stats:
|
|
||||||
Dephase time (%) = 1.35059 (18.8834)
|
|
||||||
Dynamics time (%) = 4.55177 (63.6411)
|
|
||||||
Quench time (%) = 0.919441 (12.8553)
|
|
||||||
Other time (%) = 0.0736308 (1.02948)
|
|
||||||
|
|
||||||
Nlocal: 511 ave 511 max 511 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1017 ave 1017 max 1017 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 13354 ave 13354 max 13354 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 13354
|
|
||||||
Ave neighs/atom = 26.1331
|
|
||||||
Neighbor list builds = 96
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,630 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
Processor partition = 1
|
|
||||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
|
||||||
# events occur when a neighboring atom diffuses to the vacant site
|
|
||||||
# run this on multiple partitions as
|
|
||||||
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
|
||||||
|
|
||||||
#log none
|
|
||||||
|
|
||||||
units metal
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
atom_modify map array
|
|
||||||
boundary p p p
|
|
||||||
atom_modify sort 0 0.0
|
|
||||||
|
|
||||||
# temperature
|
|
||||||
|
|
||||||
variable t equal 1800.0
|
|
||||||
|
|
||||||
# coordination number cutoff
|
|
||||||
|
|
||||||
variable r equal 2.835
|
|
||||||
|
|
||||||
# minimization parameters
|
|
||||||
|
|
||||||
variable etol equal 1.0e-5
|
|
||||||
variable ftol equal 1.0e-5
|
|
||||||
variable maxiter equal 100
|
|
||||||
variable maxeval equal 100
|
|
||||||
variable dmax equal 1.0e-1
|
|
||||||
|
|
||||||
# diamond unit cell
|
|
||||||
|
|
||||||
variable a equal 5.431
|
|
||||||
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
|
||||||
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
|
||||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
|
||||||
|
|
||||||
region myreg block 0 4 0 4 0 4
|
|
||||||
create_box 1 myreg
|
|
||||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 region myreg
|
|
||||||
Created 512 atoms
|
|
||||||
|
|
||||||
mass 1 28.06
|
|
||||||
|
|
||||||
group Si type 1
|
|
||||||
512 atoms in group Si
|
|
||||||
|
|
||||||
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
|
||||||
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
|
||||||
|
|
||||||
# make a vacancy
|
|
||||||
|
|
||||||
group del id 300
|
|
||||||
1 atoms in group del
|
|
||||||
delete_atoms group del
|
|
||||||
Deleted 1 atoms, new total = 511
|
|
||||||
|
|
||||||
pair_style sw
|
|
||||||
pair_coeff * * Si.sw Si
|
|
||||||
|
|
||||||
thermo 10
|
|
||||||
|
|
||||||
fix 1 all nvt temp $t $t 0.1
|
|
||||||
fix 1 all nvt temp 1800 $t 0.1
|
|
||||||
fix 1 all nvt temp 1800 1800 0.1
|
|
||||||
|
|
||||||
timestep 1.0e-3
|
|
||||||
neighbor 1.0 bin
|
|
||||||
neigh_modify every 1 delay 10 check yes
|
|
||||||
|
|
||||||
# equilibrate
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 2.02216 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
|
||||||
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
|
||||||
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
|
||||||
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
|
||||||
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
|
||||||
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
|
||||||
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
|
||||||
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
|
||||||
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
|
||||||
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
|
||||||
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
|
||||||
Loop time of 0.199531 on 1 procs for 100 steps with 511 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.195381 (97.92)
|
|
||||||
Neigh time (%) = 0.00138903 (0.696146)
|
|
||||||
Comm time (%) = 0.000852823 (0.427414)
|
|
||||||
Outpt time (%) = 6.96182e-05 (0.034891)
|
|
||||||
Other time (%) = 0.00183868 (0.921504)
|
|
||||||
|
|
||||||
Nlocal: 511 ave 511 max 511 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1017 ave 1017 max 1017 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 13996 ave 13996 max 13996 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 13996
|
|
||||||
Ave neighs/atom = 27.3894
|
|
||||||
Neighbor list builds = 2
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
# only output atoms near vacancy
|
|
||||||
|
|
||||||
compute coord all coord/atom $r
|
|
||||||
compute coord all coord/atom 2.835
|
|
||||||
dump events all custom 1 dump.prd id type x y z
|
|
||||||
dump_modify events thresh c_coord != 4
|
|
||||||
|
|
||||||
compute patom all pe/atom
|
|
||||||
compute pe all reduce sum c_patom
|
|
||||||
compute satom all stress/atom
|
|
||||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
|
||||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
|
||||||
|
|
||||||
thermo_style custom step temp pe c_pe press v_press
|
|
||||||
|
|
||||||
compute 1 all event/displace 0.5
|
|
||||||
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
|
|
||||||
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:199)
|
|
||||||
Memory usage per processor = 3.73877 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
|
||||||
110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593
|
|
||||||
119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722
|
|
||||||
Loop time of 0.05426 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
|
||||||
110 1407.6264 -2123.5255 -2123.5255 16796.664 -16796.664
|
|
||||||
120 1740.5244 -2117.1258 -2117.1258 18709.166 -18709.166
|
|
||||||
130 1713.1995 -2109.2989 -2109.2989 18919.818 -18919.818
|
|
||||||
140 1779.4809 -2106.0183 -2106.0183 18935.633 -18935.633
|
|
||||||
150 1774.6703 -2102.5814 -2102.5814 18566.259 -18566.259
|
|
||||||
160 1764.4555 -2098.5966 -2098.5966 18247.113 -18247.113
|
|
||||||
170 1807.273 -2097.5073 -2097.5073 19262.305 -19262.305
|
|
||||||
180 1802.9051 -2096.2207 -2096.2207 18967.398 -18967.398
|
|
||||||
190 1818.8653 -2096.042 -2096.042 18419.673 -18419.673
|
|
||||||
200 1807.602 -2095.1974 -2095.1974 18165.399 -18165.399
|
|
||||||
Loop time of 0.219425 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
100 1807.602 -2095.1974 -2095.1974 18165.399 -18165.399
|
|
||||||
110 1745.3032 -2089.8161 -2089.8161 17154.684 -17154.684
|
|
||||||
120 1759.657 -2089.5011 -2089.5011 15296.251 -15296.251
|
|
||||||
130 1716.433 -2085.3645 -2085.3645 14320.132 -14320.132
|
|
||||||
140 1665.0731 -2080.6773 -2080.6773 13663.224 -13663.224
|
|
||||||
150 1673.2986 -2079.8264 -2079.8264 13049.78 -13049.78
|
|
||||||
160 1748.3061 -2083.2698 -2083.2698 13797.007 -13797.007
|
|
||||||
170 1765.6267 -2082.8476 -2082.8476 15017.251 -15017.251
|
|
||||||
180 1819.2949 -2084.8604 -2084.8604 15341.074 -15341.074
|
|
||||||
190 1856.6017 -2085.841 -2085.841 15232.338 -15232.338
|
|
||||||
200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
|
|
||||||
Loop time of 0.227457 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
|
|
||||||
222 1837.7362 -2213.2958 -2213.2958 9231.1053 -9231.1053
|
|
||||||
Loop time of 0.051192 on 1 procs for 22 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444
|
|
||||||
210 1840.6293 -2082.2033 -2082.2033 14844.948 -14844.948
|
|
||||||
220 1876.4513 -2083.4211 -2083.4211 14044.573 -14044.573
|
|
||||||
230 1830.1329 -2079.331 -2079.331 13271.066 -13271.066
|
|
||||||
240 1796.9539 -2076.207 -2076.207 13181.701 -13181.701
|
|
||||||
250 1815.7837 -2076.5264 -2076.5264 13920.64 -13920.64
|
|
||||||
260 1864.2627 -2078.8288 -2078.8288 14446.65 -14446.65
|
|
||||||
270 1823.3876 -2075.3079 -2075.3079 14537.612 -14537.612
|
|
||||||
280 1819.1185 -2074.2612 -2074.2612 14161.795 -14161.795
|
|
||||||
290 1917.7731 -2080.0422 -2080.0422 14106.458 -14106.458
|
|
||||||
300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
|
|
||||||
Loop time of 0.227711 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
|
|
||||||
320 1873.3899 -2213.3069 -2213.3069 9479.7746 -9479.7746
|
|
||||||
Loop time of 0.0571289 on 1 procs for 20 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622
|
|
||||||
310 1774.8865 -2074.3353 -2074.3353 15109.591 -15109.591
|
|
||||||
320 1909.8713 -2081.0651 -2081.0651 14297.983 -14297.983
|
|
||||||
330 1831.1736 -2082.648 -2082.648 13911.946 -13911.946
|
|
||||||
340 1782.9014 -2081.0633 -2081.0633 12948.277 -12948.277
|
|
||||||
350 1824.5061 -2082.2008 -2082.2008 12862.649 -12862.649
|
|
||||||
360 1872.7321 -2086.5367 -2086.5367 12420.995 -12420.995
|
|
||||||
370 1688.5932 -2078.7564 -2078.7564 11683.93 -11683.93
|
|
||||||
380 1864.9804 -2082.5641 -2082.5641 11669.845 -11669.845
|
|
||||||
390 1781.3406 -2080.8891 -2080.8891 11392.404 -11392.404
|
|
||||||
400 1754.9942 -2077.4471 -2077.4471 11538.936 -11538.936
|
|
||||||
Loop time of 0.227479 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
300 1754.9942 -2077.4471 -2077.4471 11538.936 -11538.936
|
|
||||||
310 1849.1709 -2083.1493 -2083.1493 11171.322 -11171.322
|
|
||||||
320 1830.1419 -2081.4047 -2081.4047 11369.031 -11369.031
|
|
||||||
330 1763.0288 -2076.5299 -2076.5299 12094.669 -12094.669
|
|
||||||
340 1878.1833 -2083.6662 -2083.6662 13264.506 -13264.506
|
|
||||||
350 1917.2697 -2085.8435 -2085.8435 13291.842 -13291.842
|
|
||||||
360 1795.9824 -2077.5749 -2077.5749 13016.539 -13016.539
|
|
||||||
370 1837.3619 -2080.0809 -2080.0809 11654.708 -11654.708
|
|
||||||
380 1885.8321 -2083.0993 -2083.0993 10923.765 -10923.765
|
|
||||||
390 1745.3951 -2073.7224 -2073.7224 11432.075 -11432.075
|
|
||||||
400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
|
|
||||||
Loop time of 0.227269 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
|
|
||||||
420 1739.6563 -2213.2706 -2213.2706 8556.9364 -8556.9364
|
|
||||||
Loop time of 0.0570951 on 1 procs for 20 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087
|
|
||||||
410 1865.528 -2081.2965 -2081.2965 11369.72 -11369.72
|
|
||||||
420 1817.039 -2077.9231 -2077.9231 12284.358 -12284.358
|
|
||||||
430 1841.0037 -2079.3779 -2079.3779 12199.662 -12199.662
|
|
||||||
440 1933.3949 -2085.4168 -2085.4168 12571.997 -12571.997
|
|
||||||
450 1824.2691 -2078.3022 -2078.3022 12475.107 -12475.107
|
|
||||||
460 1742.7526 -2073.0352 -2073.0352 13123.36 -13123.36
|
|
||||||
470 1904.6385 -2083.8117 -2083.8117 12367.287 -12367.287
|
|
||||||
480 1900.8084 -2083.7693 -2083.7693 11586.764 -11586.764
|
|
||||||
490 1765.8738 -2075.1817 -2075.1817 11148.626 -11148.626
|
|
||||||
500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
|
|
||||||
Loop time of 0.226688 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
|
|
||||||
520 1818.1562 -2213.3028 -2213.3028 9100.7638 -9100.7638
|
|
||||||
Loop time of 0.0549002 on 1 procs for 20 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721
|
|
||||||
510 1855.4317 -2081.7363 -2081.7363 10646.37 -10646.37
|
|
||||||
520 1767.2976 -2076.3 -2076.3 11298.884 -11298.884
|
|
||||||
530 1800.7868 -2078.8762 -2078.8762 10799.285 -10799.285
|
|
||||||
540 1817.9627 -2080.3797 -2080.3797 10703.952 -10703.952
|
|
||||||
550 1790.4703 -2078.9532 -2078.9532 11128.572 -11128.572
|
|
||||||
560 1808.189 -2080.5096 -2080.5096 10652.116 -10652.116
|
|
||||||
570 1830.4747 -2082.3843 -2082.3843 10627.271 -10627.271
|
|
||||||
580 1816.8801 -2081.9375 -2081.9375 10664.365 -10664.365
|
|
||||||
590 1746.6186 -2077.7546 -2077.7546 11742.416 -11742.416
|
|
||||||
600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
|
|
||||||
Loop time of 0.227686 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
|
|
||||||
620 1761.9264 -2213.3164 -2213.3164 8715.1081 -8715.1081
|
|
||||||
Loop time of 0.050616 on 1 procs for 20 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9
|
|
||||||
610 1830.7639 -2084.073 -2084.073 11771.278 -11771.278
|
|
||||||
620 1769.7037 -2080.4252 -2080.4252 11979.886 -11979.886
|
|
||||||
630 1822.9172 -2084.3132 -2084.3132 11300.932 -11300.932
|
|
||||||
640 1824.3493 -2084.8166 -2084.8166 10829.863 -10829.863
|
|
||||||
650 1733.4412 -2079.2284 -2079.2284 11599.031 -11599.031
|
|
||||||
660 1789.5315 -2083.281 -2083.281 12317.055 -12317.055
|
|
||||||
670 1854.9044 -2087.957 -2087.957 12396.242 -12396.242
|
|
||||||
680 1770.0585 -2082.762 -2082.762 12312.359 -12312.359
|
|
||||||
690 1791.3498 -2084.5474 -2084.5474 11710.405 -11710.405
|
|
||||||
700 1879.1336 -2090.7525 -2090.7525 10706.781 -10706.781
|
|
||||||
Loop time of 0.227343 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
700 1879.1336 -2090.7525 -2090.7525 10706.781 -10706.781
|
|
||||||
718 1879.1336 -2213.3003 -2213.3003 9517.1887 -9517.1887
|
|
||||||
Loop time of 0.046087 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
700 1879.1336 -2088.3939 -2088.3939 12889.204 -12889.204
|
|
||||||
710 1814.1237 -2084.5974 -2084.5974 12285.032 -12285.032
|
|
||||||
720 1755.5486 -2081.2365 -2081.2365 12206.775 -12206.775
|
|
||||||
730 1775.9721 -2083.0461 -2083.0461 12733.094 -12733.094
|
|
||||||
740 1774.9985 -2083.4078 -2083.4078 12653.923 -12653.923
|
|
||||||
750 1775.7013 -2083.8599 -2083.8599 12379.764 -12379.764
|
|
||||||
760 1776.7454 -2084.2994 -2084.2994 12627.379 -12627.379
|
|
||||||
770 1819.9834 -2087.5129 -2087.5129 11631.061 -11631.061
|
|
||||||
780 1809.3834 -2087.2039 -2087.2039 11047.665 -11047.665
|
|
||||||
790 1714.0167 -2081.2937 -2081.2937 11340.179 -11340.179
|
|
||||||
800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
|
|
||||||
Loop time of 0.227306 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
|
|
||||||
818 1712.7589 -2213.2955 -2213.2955 8376.1803 -8376.1803
|
|
||||||
Loop time of 0.0474691 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776
|
|
||||||
810 1792.7684 -2082.4358 -2082.4358 13429.873 -13429.873
|
|
||||||
820 1739.1918 -2078.6129 -2078.6129 13178.104 -13178.104
|
|
||||||
830 1864.638 -2083.0747 -2083.0747 12836.897 -12836.897
|
|
||||||
840 1765.781 -2081.0309 -2081.0309 13384.756 -13384.756
|
|
||||||
850 1752.7636 -2078.0967 -2078.0967 14021.396 -14021.396
|
|
||||||
860 1855.6782 -2081.935 -2081.935 13079.266 -13079.266
|
|
||||||
870 1819.6679 -2083.4249 -2083.4249 12377.61 -12377.61
|
|
||||||
880 1847.0607 -2086.7402 -2086.7402 13476.796 -13476.796
|
|
||||||
890 1788.2771 -2086.2175 -2086.2175 12947.672 -12947.672
|
|
||||||
900 1765.1941 -2084.1493 -2084.1493 12560.819 -12560.819
|
|
||||||
Loop time of 0.225055 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
800 1765.1941 -2084.1493 -2084.1493 12560.819 -12560.819
|
|
||||||
810 1817.715 -2087.8364 -2087.8364 11341.557 -11341.557
|
|
||||||
820 1719.0788 -2081.5392 -2081.5392 10897.597 -10897.597
|
|
||||||
830 1676.1893 -2078.8268 -2078.8268 11397.802 -11397.802
|
|
||||||
840 1780.9587 -2085.7277 -2085.7277 10862.292 -10862.292
|
|
||||||
850 1819.7436 -2088.2381 -2088.2381 11156.469 -11156.469
|
|
||||||
860 1718.1718 -2081.4821 -2081.4821 12556.104 -12556.104
|
|
||||||
870 1759.3307 -2084.0658 -2084.0658 13115.925 -13115.925
|
|
||||||
880 1878.3559 -2091.7336 -2091.7336 12178.258 -12178.258
|
|
||||||
890 1807.6117 -2086.9376 -2086.9376 11895.674 -11895.674
|
|
||||||
900 1746.8208 -2082.8174 -2082.8174 11298.18 -11298.18
|
|
||||||
Loop time of 0.226523 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
900 1746.8208 -2082.8174 -2082.8174 11298.18 -11298.18
|
|
||||||
920 1746.8208 -2213.2983 -2213.2983 8611.3134 -8611.3134
|
|
||||||
Loop time of 0.0547321 on 1 procs for 20 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
900 1746.8208 -2081.8053 -2081.8053 12812.552 -12812.552
|
|
||||||
910 1792.6751 -2084.6689 -2084.6689 12725.248 -12725.248
|
|
||||||
920 1789.7336 -2084.2674 -2084.2674 11813.766 -11813.766
|
|
||||||
930 1783.4345 -2083.6379 -2083.6379 11831.318 -11831.318
|
|
||||||
940 1713.795 -2078.7772 -2078.7772 11723.525 -11723.525
|
|
||||||
950 1711.3789 -2078.256 -2078.256 11640.181 -11640.181
|
|
||||||
960 1711.9374 -2077.7861 -2077.7861 12079.854 -12079.854
|
|
||||||
970 1759.9375 -2080.3175 -2080.3175 12605.261 -12605.261
|
|
||||||
980 1794.9009 -2081.8774 -2081.8774 13293.854 -13293.854
|
|
||||||
990 1839.5283 -2084.0415 -2084.0415 14232.329 -14232.329
|
|
||||||
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
|
|
||||||
Loop time of 0.228535 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
|
|
||||||
1018 1891.8985 -2213.3115 -2213.3115 9611.9555 -9611.9555
|
|
||||||
Loop time of 0.0493231 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493
|
|
||||||
1010 1807.931 -2085.4113 -2085.4113 13673.347 -13673.347
|
|
||||||
1020 1848.8179 -2087.9387 -2087.9387 12159.14 -12159.14
|
|
||||||
1030 1783.9124 -2086.2028 -2086.2028 12085.317 -12085.317
|
|
||||||
1040 1802.125 -2085.6618 -2085.6618 13060.527 -13060.527
|
|
||||||
1050 1866.9247 -2089.4183 -2089.4183 12550.017 -12550.017
|
|
||||||
1060 1727.9726 -2084.048 -2084.048 12894.09 -12894.09
|
|
||||||
1070 1797.1898 -2083.1976 -2083.1976 13473.224 -13473.224
|
|
||||||
1080 1798.1026 -2082.3986 -2082.3986 13076.343 -13076.343
|
|
||||||
1090 1902.6166 -2088.501 -2088.501 13792.144 -13792.144
|
|
||||||
1100 1698.3979 -2081.1883 -2081.1883 12986.81 -12986.81
|
|
||||||
Loop time of 0.224829 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1000 1698.3979 -2081.1883 -2081.1883 12986.81 -12986.81
|
|
||||||
1010 1750.2024 -2083.9278 -2083.9278 12435.817 -12435.817
|
|
||||||
1020 1790.2529 -2085.7919 -2085.7919 12295.779 -12295.779
|
|
||||||
1030 1770.1234 -2083.6823 -2083.6823 12925.751 -12925.751
|
|
||||||
1040 1766.3321 -2082.6385 -2082.6385 13147.877 -13147.877
|
|
||||||
1050 1791.6431 -2083.5004 -2083.5004 13631.61 -13631.61
|
|
||||||
1060 1829.9027 -2085.2288 -2085.2288 14240.689 -14240.689
|
|
||||||
1070 1859.399 -2086.4419 -2086.4419 14082.458 -14082.458
|
|
||||||
1080 1885.6176 -2087.5558 -2087.5558 14640.987 -14640.987
|
|
||||||
1090 1886.2609 -2087.1345 -2087.1345 15532.317 -15532.317
|
|
||||||
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
|
|
||||||
Loop time of 0.226567 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
|
|
||||||
1118 1790.9433 -2213.2987 -2213.2987 8913.1864 -8913.1864
|
|
||||||
Loop time of 0.047663 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821
|
|
||||||
1110 1814.3939 -2081.769 -2081.769 13689.839 -13689.839
|
|
||||||
1120 1833.7192 -2082.7815 -2082.7815 13519.243 -13519.243
|
|
||||||
1130 1796.837 -2080.1348 -2080.1348 14072.965 -14072.965
|
|
||||||
1140 1818.7494 -2081.3921 -2081.3921 13916.101 -13916.101
|
|
||||||
1150 1818.9994 -2081.2488 -2081.2488 13140.548 -13140.548
|
|
||||||
1160 1761.0556 -2077.2848 -2077.2848 13308.506 -13308.506
|
|
||||||
1170 1805.8494 -2080.0847 -2080.0847 13471.127 -13471.127
|
|
||||||
1180 1865.5836 -2083.8741 -2083.8741 14278.524 -14278.524
|
|
||||||
1190 1890.5694 -2085.4621 -2085.4621 15255.857 -15255.857
|
|
||||||
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
|
|
||||||
Loop time of 0.228073 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
|
|
||||||
1219 1871.5608 -2213.3158 -2213.3158 9468.276 -9468.276
|
|
||||||
Loop time of 0.0486791 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347
|
|
||||||
1210 1868.7203 -2084.2286 -2084.2286 14757.029 -14757.029
|
|
||||||
1220 1845.9795 -2082.9747 -2082.9747 13416.768 -13416.768
|
|
||||||
1230 1721.0072 -2074.9829 -2074.9829 12653.426 -12653.426
|
|
||||||
1240 1728.2984 -2075.6335 -2075.6335 11904.94 -11904.94
|
|
||||||
1250 1760.6468 -2077.838 -2077.838 12363.743 -12363.743
|
|
||||||
1260 1790.6407 -2079.8354 -2079.8354 13772.489 -13772.489
|
|
||||||
1270 1855.4774 -2084.1181 -2084.1181 14259.348 -14259.348
|
|
||||||
1280 1909.5179 -2087.7772 -2087.7772 14969.305 -14969.305
|
|
||||||
1290 1843.272 -2083.6147 -2083.6147 15655.108 -15655.108
|
|
||||||
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
|
|
||||||
Loop time of 0.227671 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
|
|
||||||
1320 1850.0586 -2213.3195 -2213.3195 9322.6568 -9322.6568
|
|
||||||
Loop time of 0.052906 on 1 procs for 20 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554
|
|
||||||
1310 1901.2957 -2088.0828 -2088.0828 14348.338 -14348.338
|
|
||||||
1320 1845.8424 -2084.9061 -2084.9061 13222.237 -13222.237
|
|
||||||
1330 1703.2439 -2075.9846 -2075.9846 13160.468 -13160.468
|
|
||||||
1340 1759.3432 -2080.0715 -2080.0715 12678.444 -12678.444
|
|
||||||
1350 1848.0856 -2086.283 -2086.283 12513.213 -12513.213
|
|
||||||
1360 1766.9936 -2081.3221 -2081.3221 13413.575 -13413.575
|
|
||||||
1370 1759.0589 -2081.1569 -2081.1569 14027.4 -14027.4
|
|
||||||
1380 1854.7078 -2087.8131 -2087.8131 13488.284 -13488.284
|
|
||||||
1390 1861.4274 -2088.694 -2088.694 13755.794 -13755.794
|
|
||||||
1400 1786.8881 -2084.3111 -2084.3111 14765.79 -14765.79
|
|
||||||
Loop time of 0.227602 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1400 1786.8881 -2084.3111 -2084.3111 14765.79 -14765.79
|
|
||||||
1418 1786.8881 -2213.2846 -2213.2846 8886.069 -8886.069
|
|
||||||
Loop time of 0.0461481 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1400 1786.8881 -2083.1407 -2083.1407 12641.043 -12641.043
|
|
||||||
1410 1812.2443 -2085.4259 -2085.4259 13130.596 -13130.596
|
|
||||||
1420 1781.5601 -2084.1148 -2084.1148 13794.095 -13794.095
|
|
||||||
1430 1816.6843 -2087.3261 -2087.3261 14262.13 -14262.13
|
|
||||||
1440 1776.0284 -2085.8037 -2085.8037 13506.678 -13506.678
|
|
||||||
1450 1747.7998 -2085.4471 -2085.4471 13056.821 -13056.821
|
|
||||||
1460 1778.5134 -2089.39 -2089.39 13266.78 -13266.78
|
|
||||||
1470 1840.1712 -2095.8688 -2095.8688 13524.008 -13524.008
|
|
||||||
1480 1746.1558 -2092.2341 -2092.2341 12369.096 -12369.096
|
|
||||||
1490 1661.5852 -2088.7904 -2088.7904 11360.287 -11360.287
|
|
||||||
1500 1655.5694 -2089.9177 -2089.9177 10972.565 -10972.565
|
|
||||||
Loop time of 0.227244 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1500 1655.5694 -2089.9177 -2089.9177 10972.565 -10972.565
|
|
||||||
1519 1655.5694 -2213.2819 -2213.2819 7982.3333 -7982.3333
|
|
||||||
Loop time of 0.0530219 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1500 1655.5694 -2088.1491 -2088.1491 12266.426 -12266.426
|
|
||||||
1510 1858.3169 -2102.6683 -2102.6683 11486.74 -11486.74
|
|
||||||
1520 1589.6231 -2085.7524 -2085.7524 12341.834 -12341.834
|
|
||||||
1530 1569.3501 -2084.7933 -2084.7933 11907.599 -11907.599
|
|
||||||
1540 1796.1688 -2099.8918 -2099.8918 10462.273 -10462.273
|
|
||||||
1550 1603.8116 -2087.2233 -2087.2233 11406.623 -11406.623
|
|
||||||
1560 1542.9429 -2083.0325 -2083.0325 12076.743 -12076.743
|
|
||||||
1570 1817.7406 -2100.7606 -2100.7606 11813.995 -11813.995
|
|
||||||
1580 1646.4361 -2088.9642 -2088.9642 13492.322 -13492.322
|
|
||||||
1590 1632.6599 -2087.4811 -2087.4811 14603.481 -14603.481
|
|
||||||
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
|
|
||||||
Loop time of 0.225425 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
|
|
||||||
1619 2009.4138 -2213.2965 -2213.2965 10413.156 -10413.156
|
|
||||||
Loop time of 0.0541222 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416
|
|
||||||
1610 1697.1733 -2080.6515 -2080.6515 12137.525 -12137.525
|
|
||||||
1620 1884.5359 -2085.4978 -2085.4978 12301.761 -12301.761
|
|
||||||
1630 1799.0114 -2084.7875 -2084.7875 13001.402 -13001.402
|
|
||||||
1640 1822.4374 -2085.6471 -2085.6471 12188.808 -12188.808
|
|
||||||
1650 1813.8575 -2085.9718 -2085.9718 11877.305 -11877.305
|
|
||||||
1660 1784.9861 -2084.4001 -2084.4001 12331.077 -12331.077
|
|
||||||
1670 1847.3065 -2086.9388 -2086.9388 13451.768 -13451.768
|
|
||||||
1680 1758.4974 -2083.6409 -2083.6409 12744.573 -12744.573
|
|
||||||
1690 1865.6773 -2087.3989 -2087.3989 13885.825 -13885.825
|
|
||||||
1700 1807.1864 -2087.345 -2087.345 12271.996 -12271.996
|
|
||||||
Loop time of 0.224672 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1600 1807.1864 -2087.345 -2087.345 12271.996 -12271.996
|
|
||||||
1610 1781.1589 -2085.0991 -2085.0991 11779.473 -11779.473
|
|
||||||
1620 1751.0492 -2082.5729 -2082.5729 12098.338 -12098.338
|
|
||||||
1630 1750.1596 -2081.9145 -2081.9145 11669.766 -11669.766
|
|
||||||
1640 1799.536 -2084.5103 -2084.5103 12073.924 -12073.924
|
|
||||||
1650 1788.3038 -2083.0848 -2083.0848 12401.815 -12401.815
|
|
||||||
1660 1706.9461 -2077.0226 -2077.0226 11867.225 -11867.225
|
|
||||||
1670 1769.7603 -2080.398 -2080.398 11782.054 -11782.054
|
|
||||||
1680 1855.9414 -2085.2452 -2085.2452 11953.771 -11953.771
|
|
||||||
1690 1794.599 -2080.4156 -2080.4156 12986.207 -12986.207
|
|
||||||
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
|
|
||||||
Loop time of 0.226852 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
|
|
||||||
1717 1796.6882 -2213.286 -2213.286 8952.1586 -8952.1586
|
|
||||||
Loop time of 0.041991 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358
|
|
||||||
1710 1908.9407 -2086.4998 -2086.4998 13426.557 -13426.557
|
|
||||||
1720 1895.1818 -2084.9898 -2084.9898 14259.836 -14259.836
|
|
||||||
1730 1821.3737 -2079.6705 -2079.6705 14430.721 -14430.721
|
|
||||||
1740 1891.4293 -2083.9221 -2083.9221 12809.819 -12809.819
|
|
||||||
1750 1839.7569 -2080.2332 -2080.2332 12449.372 -12449.372
|
|
||||||
1760 1742.4817 -2073.6038 -2073.6038 12438.333 -12438.333
|
|
||||||
1770 1747.721 -2073.6808 -2073.6808 12684.968 -12684.968
|
|
||||||
1780 1840.5898 -2079.4792 -2079.4792 12821.365 -12821.365
|
|
||||||
1790 1835.8529 -2078.8524 -2078.8524 12445.058 -12445.058
|
|
||||||
1800 1839.1137 -2078.7997 -2078.7997 12888.228 -12888.228
|
|
||||||
Loop time of 0.229047 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1800 1839.1137 -2078.7997 -2078.7997 12888.228 -12888.228
|
|
||||||
1820 1839.1137 -2213.3043 -2213.3043 9252.8762 -9252.8762
|
|
||||||
Loop time of 0.053695 on 1 procs for 20 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1800 1839.1137 -2076.1141 -2076.1141 12851.856 -12851.856
|
|
||||||
1810 1847.1948 -2076.4193 -2076.4193 12095.243 -12095.243
|
|
||||||
1820 1852.6203 -2076.6095 -2076.6095 12588.549 -12588.549
|
|
||||||
1830 1834.9309 -2075.3368 -2075.3368 12532.297 -12532.297
|
|
||||||
1840 1781.6431 -2071.7471 -2071.7471 11609.17 -11609.17
|
|
||||||
1850 1762.9842 -2070.4212 -2070.4212 11879.69 -11879.69
|
|
||||||
1860 1835.9552 -2075.0851 -2075.0851 12540.983 -12540.983
|
|
||||||
1870 1921.2641 -2080.5952 -2080.5952 13447.361 -13447.361
|
|
||||||
1880 1908.7351 -2079.7868 -2079.7868 13484.028 -13484.028
|
|
||||||
1890 1893.6986 -2078.9917 -2078.9917 13954.252 -13954.252
|
|
||||||
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
|
|
||||||
Loop time of 0.229312 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
|
|
||||||
1921 1883.1217 -2213.3197 -2213.3197 9553.4902 -9553.4902
|
|
||||||
Loop time of 0.05761 on 1 procs for 21 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928
|
|
||||||
1910 1784.5237 -2084.6905 -2084.6905 13389.919 -13389.919
|
|
||||||
1920 1731.1905 -2080.6963 -2080.6963 12970.939 -12970.939
|
|
||||||
1930 1850.3131 -2084.6718 -2084.6718 13719.542 -13719.542
|
|
||||||
1940 1831.2993 -2087.5516 -2087.5516 13434.958 -13434.958
|
|
||||||
1950 1743.2339 -2084.7246 -2084.7246 14362.929 -14362.929
|
|
||||||
1960 1853.8244 -2089.3655 -2089.3655 13929.842 -13929.842
|
|
||||||
1970 1699.1334 -2083.859 -2083.859 13684.756 -13684.756
|
|
||||||
1980 1812.1618 -2085.8552 -2085.8552 14478.969 -14478.969
|
|
||||||
1990 1802.7775 -2087.2555 -2087.2555 14695.415 -14695.415
|
|
||||||
2000 1839.2685 -2091.105 -2091.105 14707.233 -14707.233
|
|
||||||
Loop time of 0.226889 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1900 1839.2685 -2091.105 -2091.105 14707.233 -14707.233
|
|
||||||
1910 1758.6133 -2087.016 -2087.016 13616.046 -13616.046
|
|
||||||
1920 1700.711 -2084.2588 -2084.2588 12824.655 -12824.655
|
|
||||||
1930 1751.7857 -2088.5085 -2088.5085 12349.562 -12349.562
|
|
||||||
1940 1754.9537 -2089.478 -2089.478 12280.371 -12280.371
|
|
||||||
1950 1685.603 -2085.509 -2085.509 13197.034 -13197.034
|
|
||||||
1960 1713.2304 -2087.7626 -2087.7626 13267.547 -13267.547
|
|
||||||
1970 1760.9078 -2091.2137 -2091.2137 13458.047 -13458.047
|
|
||||||
1980 1752.4605 -2090.8824 -2090.8824 14025.525 -14025.525
|
|
||||||
1990 1783.2844 -2093.0833 -2093.0833 13878.972 -13878.972
|
|
||||||
2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
|
|
||||||
Loop time of 0.226081 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
|
|
||||||
2017 1795.4952 -2213.2891 -2213.2891 8939.1137 -8939.1137
|
|
||||||
Loop time of 0.0416958 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599
|
|
||||||
2010 1716.471 -2088.9279 -2088.9279 13720.493 -13720.493
|
|
||||||
2020 1648.4001 -2084.439 -2084.439 13359.443 -13359.443
|
|
||||||
2030 1677.6114 -2086.2033 -2086.2033 13113.177 -13113.177
|
|
||||||
2040 1698.0201 -2087.2241 -2087.2241 13276.862 -13276.862
|
|
||||||
2050 1732.5808 -2089.0495 -2089.0495 13460.966 -13460.966
|
|
||||||
2060 1779.8938 -2091.6181 -2091.6181 13393.474 -13393.474
|
|
||||||
2070 1764.0047 -2089.9669 -2089.9669 14040.691 -14040.691
|
|
||||||
2080 1777.9135 -2090.2448 -2090.2448 14162.157 -14162.157
|
|
||||||
2090 1772.5816 -2089.2159 -2089.2159 13499.045 -13499.045
|
|
||||||
2100 1714.5393 -2084.6691 -2084.6691 13396.984 -13396.984
|
|
||||||
Loop time of 0.228604 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2100 1714.5393 -2084.6691 -2084.6691 13396.984 -13396.984
|
|
||||||
2118 1714.5393 -2213.2509 -2213.2509 8384.1471 -8384.1471
|
|
||||||
Loop time of 0.0485499 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2100 1714.5393 -2081.5748 -2081.5748 11032.46 -11032.46
|
|
||||||
Loop time of 7.15227 on 1 procs for 18 steps with 511 atoms
|
|
||||||
|
|
||||||
PRD stats:
|
|
||||||
Dephase time (%) = 1.34835 (18.852)
|
|
||||||
Dynamics time (%) = 4.549 (63.6021)
|
|
||||||
Quench time (%) = 1.01463 (14.1861)
|
|
||||||
Other time (%) = 0.0759022 (1.06123)
|
|
||||||
|
|
||||||
Nlocal: 511 ave 511 max 511 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1017 ave 1017 max 1017 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 13354 ave 13354 max 13354 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 13354
|
|
||||||
Ave neighs/atom = 26.1331
|
|
||||||
Neighbor list builds = 95
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,630 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
Processor partition = 2
|
|
||||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
|
||||||
# events occur when a neighboring atom diffuses to the vacant site
|
|
||||||
# run this on multiple partitions as
|
|
||||||
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
|
||||||
|
|
||||||
#log none
|
|
||||||
|
|
||||||
units metal
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
atom_modify map array
|
|
||||||
boundary p p p
|
|
||||||
atom_modify sort 0 0.0
|
|
||||||
|
|
||||||
# temperature
|
|
||||||
|
|
||||||
variable t equal 1800.0
|
|
||||||
|
|
||||||
# coordination number cutoff
|
|
||||||
|
|
||||||
variable r equal 2.835
|
|
||||||
|
|
||||||
# minimization parameters
|
|
||||||
|
|
||||||
variable etol equal 1.0e-5
|
|
||||||
variable ftol equal 1.0e-5
|
|
||||||
variable maxiter equal 100
|
|
||||||
variable maxeval equal 100
|
|
||||||
variable dmax equal 1.0e-1
|
|
||||||
|
|
||||||
# diamond unit cell
|
|
||||||
|
|
||||||
variable a equal 5.431
|
|
||||||
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
|
||||||
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
|
||||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
|
||||||
|
|
||||||
region myreg block 0 4 0 4 0 4
|
|
||||||
create_box 1 myreg
|
|
||||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 region myreg
|
|
||||||
Created 512 atoms
|
|
||||||
|
|
||||||
mass 1 28.06
|
|
||||||
|
|
||||||
group Si type 1
|
|
||||||
512 atoms in group Si
|
|
||||||
|
|
||||||
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
|
||||||
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
|
||||||
|
|
||||||
# make a vacancy
|
|
||||||
|
|
||||||
group del id 300
|
|
||||||
1 atoms in group del
|
|
||||||
delete_atoms group del
|
|
||||||
Deleted 1 atoms, new total = 511
|
|
||||||
|
|
||||||
pair_style sw
|
|
||||||
pair_coeff * * Si.sw Si
|
|
||||||
|
|
||||||
thermo 10
|
|
||||||
|
|
||||||
fix 1 all nvt temp $t $t 0.1
|
|
||||||
fix 1 all nvt temp 1800 $t 0.1
|
|
||||||
fix 1 all nvt temp 1800 1800 0.1
|
|
||||||
|
|
||||||
timestep 1.0e-3
|
|
||||||
neighbor 1.0 bin
|
|
||||||
neigh_modify every 1 delay 10 check yes
|
|
||||||
|
|
||||||
# equilibrate
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 2.02216 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
|
||||||
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
|
||||||
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
|
||||||
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
|
||||||
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
|
||||||
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
|
||||||
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
|
||||||
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
|
||||||
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
|
||||||
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
|
||||||
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
|
||||||
Loop time of 0.194531 on 1 procs for 100 steps with 511 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.190471 (97.9129)
|
|
||||||
Neigh time (%) = 0.00134182 (0.689772)
|
|
||||||
Comm time (%) = 0.000848055 (0.435949)
|
|
||||||
Outpt time (%) = 7.72476e-05 (0.0397097)
|
|
||||||
Other time (%) = 0.00179291 (0.921657)
|
|
||||||
|
|
||||||
Nlocal: 511 ave 511 max 511 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1017 ave 1017 max 1017 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 13996 ave 13996 max 13996 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 13996
|
|
||||||
Ave neighs/atom = 27.3894
|
|
||||||
Neighbor list builds = 2
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
# only output atoms near vacancy
|
|
||||||
|
|
||||||
compute coord all coord/atom $r
|
|
||||||
compute coord all coord/atom 2.835
|
|
||||||
dump events all custom 1 dump.prd id type x y z
|
|
||||||
dump_modify events thresh c_coord != 4
|
|
||||||
|
|
||||||
compute patom all pe/atom
|
|
||||||
compute pe all reduce sum c_patom
|
|
||||||
compute satom all stress/atom
|
|
||||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
|
||||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
|
||||||
|
|
||||||
thermo_style custom step temp pe c_pe press v_press
|
|
||||||
|
|
||||||
compute 1 all event/displace 0.5
|
|
||||||
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
|
|
||||||
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:199)
|
|
||||||
Memory usage per processor = 3.73877 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
|
||||||
110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593
|
|
||||||
119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722
|
|
||||||
Loop time of 0.0546598 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
|
||||||
110 1453.0014 -2126.4815 -2126.4815 17039.938 -17039.938
|
|
||||||
120 1712.5747 -2118.2811 -2118.2811 19245.699 -19245.699
|
|
||||||
130 1816.1055 -2117.2078 -2117.2078 19172.109 -19172.109
|
|
||||||
140 1741.5479 -2111.5113 -2111.5113 18643.317 -18643.317
|
|
||||||
150 1779.1262 -2108.4242 -2108.4242 18055.809 -18055.809
|
|
||||||
160 1708.5416 -2100.8014 -2100.8014 18706.608 -18706.608
|
|
||||||
170 1810.3199 -2099.9306 -2099.9306 18691.592 -18691.592
|
|
||||||
180 1805.675 -2098.8187 -2098.8187 17517.611 -17517.611
|
|
||||||
190 1827.5401 -2099.2194 -2099.2194 17130.547 -17130.547
|
|
||||||
200 1726.2196 -2093.025 -2093.025 16774.098 -16774.098
|
|
||||||
Loop time of 0.218632 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
100 1726.2196 -2093.025 -2093.025 16774.098 -16774.098
|
|
||||||
110 1740.3774 -2092.6139 -2092.6139 15523.606 -15523.606
|
|
||||||
120 1781.5972 -2093.9535 -2093.9535 14428.677 -14428.677
|
|
||||||
130 1684.5193 -2086.1781 -2086.1781 14825.487 -14825.487
|
|
||||||
140 1613.5723 -2080.1384 -2080.1384 14868.993 -14868.993
|
|
||||||
150 1755.5164 -2087.9807 -2087.9807 13748.119 -13748.119
|
|
||||||
160 1738.7712 -2085.2666 -2085.2666 14802.112 -14802.112
|
|
||||||
170 1674.8255 -2079.507 -2079.507 15674.35 -15674.35
|
|
||||||
180 1760.9622 -2083.599 -2083.599 15769.066 -15769.066
|
|
||||||
190 1899.9806 -2091.1229 -2091.1229 16231.019 -16231.019
|
|
||||||
200 1814.7529 -2083.9976 -2083.9976 17122.298 -17122.298
|
|
||||||
Loop time of 0.22704 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
200 1814.7529 -2083.9976 -2083.9976 17122.298 -17122.298
|
|
||||||
217 1814.7529 -2213.2613 -2213.2613 9069.1206 -9069.1206
|
|
||||||
Loop time of 0.037106 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
200 1814.7529 -2083.245 -2083.245 15201.593 -15201.593
|
|
||||||
210 1801.6419 -2081.0472 -2081.0472 15342.659 -15342.659
|
|
||||||
220 1881.8236 -2085.0669 -2085.0669 14755.087 -14755.087
|
|
||||||
230 1866.0873 -2082.8539 -2082.8539 13894.752 -13894.752
|
|
||||||
240 1792.3297 -2076.96 -2076.96 13354.538 -13354.538
|
|
||||||
250 1787.3004 -2075.652 -2075.652 13316.541 -13316.541
|
|
||||||
260 1830.871 -2077.5427 -2077.5427 12617.353 -12617.353
|
|
||||||
270 1791.7089 -2074.006 -2074.006 13195.786 -13195.786
|
|
||||||
280 1849.0237 -2076.8667 -2076.8667 13418.75 -13418.75
|
|
||||||
290 1929.6949 -2081.3067 -2081.3067 14728.325 -14728.325
|
|
||||||
300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913
|
|
||||||
Loop time of 0.226948 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913
|
|
||||||
317 1879.9418 -2213.2283 -2213.2283 9516.969 -9516.969
|
|
||||||
Loop time of 0.044131 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913
|
|
||||||
310 1838.8029 -2078.0409 -2078.0409 14753.009 -14753.009
|
|
||||||
320 1789.8725 -2076.7713 -2076.7713 15560.98 -15560.98
|
|
||||||
330 1950.1614 -2086.0999 -2086.0999 13361.512 -13361.512
|
|
||||||
340 1759.3354 -2082.9137 -2082.9137 12750.26 -12750.26
|
|
||||||
350 1857.8525 -2086.2264 -2086.2264 13541.869 -13541.869
|
|
||||||
360 1873.6249 -2090.6161 -2090.6161 12790.402 -12790.402
|
|
||||||
370 1704.2028 -2083.8532 -2083.8532 12022.063 -12022.063
|
|
||||||
380 1824.0288 -2084.9296 -2084.9296 13078.149 -13078.149
|
|
||||||
390 1823.8695 -2086.0185 -2086.0185 12394.039 -12394.039
|
|
||||||
400 1826.7938 -2087.3212 -2087.3212 11456.443 -11456.443
|
|
||||||
Loop time of 0.226467 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
300 1826.7938 -2087.3212 -2087.3212 11456.443 -11456.443
|
|
||||||
310 1790.3054 -2084.4713 -2084.4713 11190.448 -11190.448
|
|
||||||
320 1732.854 -2080.2375 -2080.2375 11020.269 -11020.269
|
|
||||||
330 1679.9775 -2076.2292 -2076.2292 10476.6 -10476.6
|
|
||||||
340 1706.236 -2077.3108 -2077.3108 10973.286 -10973.286
|
|
||||||
350 1798.7321 -2082.6213 -2082.6213 12099.734 -12099.734
|
|
||||||
360 1827.8354 -2083.7164 -2083.7164 12269.553 -12269.553
|
|
||||||
370 1803.5781 -2081.3205 -2081.3205 11882.622 -11882.622
|
|
||||||
380 1831.5584 -2082.4022 -2082.4022 11868.591 -11868.591
|
|
||||||
390 1865.1115 -2083.8776 -2083.8776 12451.163 -12451.163
|
|
||||||
400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133
|
|
||||||
Loop time of 0.226438 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133
|
|
||||||
421 1885.8707 -2213.3072 -2213.3072 9565.3643 -9565.3643
|
|
||||||
Loop time of 0.0584321 on 1 procs for 21 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133
|
|
||||||
410 1840.8997 -2081.0851 -2081.0851 13049.359 -13049.359
|
|
||||||
420 1860.5306 -2081.9195 -2081.9195 12866.668 -12866.668
|
|
||||||
430 1842.0725 -2080.3072 -2080.3072 11967.296 -11967.296
|
|
||||||
440 1778.5284 -2075.7716 -2075.7716 11672.911 -11672.911
|
|
||||||
450 1792.767 -2076.3662 -2076.3662 11362.562 -11362.562
|
|
||||||
460 1812.368 -2077.2861 -2077.2861 11982.449 -11982.449
|
|
||||||
470 1805.4534 -2076.4744 -2076.4744 11355.668 -11355.668
|
|
||||||
480 1771.7109 -2073.8789 -2073.8789 11574.724 -11574.724
|
|
||||||
490 1895.5684 -2081.6811 -2081.6811 10875.512 -10875.512
|
|
||||||
500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062
|
|
||||||
Loop time of 0.226524 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062
|
|
||||||
519 1863.4356 -2213.2964 -2213.2964 9413.3063 -9413.3063
|
|
||||||
Loop time of 0.0513601 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062
|
|
||||||
510 1811.0452 -2075.5953 -2075.5953 12654.915 -12654.915
|
|
||||||
520 1939.3016 -2083.9091 -2083.9091 12699.136 -12699.136
|
|
||||||
530 1865.6263 -2079.0274 -2079.0274 13205.704 -13205.704
|
|
||||||
540 1840.8195 -2077.4842 -2077.4842 13607.888 -13607.888
|
|
||||||
550 1910.185 -2082.2276 -2082.2276 13164.337 -13164.337
|
|
||||||
560 1897.5018 -2081.7046 -2081.7046 12541.871 -12541.871
|
|
||||||
570 1805.2364 -2076.0408 -2076.0408 12518.288 -12518.288
|
|
||||||
580 1820.8895 -2077.5197 -2077.5197 12510.55 -12510.55
|
|
||||||
590 1880.7209 -2081.9748 -2081.9748 11279.988 -11279.988
|
|
||||||
600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347
|
|
||||||
Loop time of 0.227256 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347
|
|
||||||
621 1774.2632 -2213.3211 -2213.3211 8802.4378 -8802.4378
|
|
||||||
Loop time of 0.058917 on 1 procs for 21 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347
|
|
||||||
610 1776.4519 -2076.2072 -2076.2072 11432.057 -11432.057
|
|
||||||
620 1866.4889 -2082.7151 -2082.7151 11939.587 -11939.587
|
|
||||||
630 1757.9348 -2076.135 -2076.135 12794.432 -12794.432
|
|
||||||
640 1821.0434 -2080.8738 -2080.8738 12398.818 -12398.818
|
|
||||||
650 1878.4228 -2085.2725 -2085.2725 13017.551 -13017.551
|
|
||||||
660 1874.4782 -2085.7432 -2085.7432 13297.304 -13297.304
|
|
||||||
670 1796.8744 -2081.4171 -2081.4171 12112.746 -12112.746
|
|
||||||
680 1789.2824 -2081.7003 -2081.7003 11627.391 -11627.391
|
|
||||||
690 1769.7646 -2081.1645 -2081.1645 12468.2 -12468.2
|
|
||||||
700 1781.4831 -2082.6368 -2082.6368 12878.838 -12878.838
|
|
||||||
Loop time of 0.22626 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
700 1781.4831 -2082.6368 -2082.6368 12878.838 -12878.838
|
|
||||||
720 1781.4831 -2213.249 -2213.249 8849.8358 -8849.8358
|
|
||||||
Loop time of 0.0443921 on 1 procs for 20 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
700 1781.4831 -2088.3939 -2088.3939 12218.534 -12218.534
|
|
||||||
710 1724.4898 -2085.2684 -2085.2684 11903.569 -11903.569
|
|
||||||
720 1764.7152 -2088.4829 -2088.4829 11526.3 -11526.3
|
|
||||||
730 1724.9813 -2086.3524 -2086.3524 12129.067 -12129.067
|
|
||||||
740 1711.2186 -2085.8354 -2085.8354 12875.329 -12875.329
|
|
||||||
750 1774.7765 -2090.326 -2090.326 12385.579 -12385.579
|
|
||||||
760 1787.964 -2091.4692 -2091.4692 11889.535 -11889.535
|
|
||||||
770 1711.6992 -2086.6713 -2086.6713 12283.555 -12283.555
|
|
||||||
780 1717.7443 -2087.2139 -2087.2139 11537.044 -11537.044
|
|
||||||
790 1683.3367 -2084.9743 -2084.9743 10800.126 -10800.126
|
|
||||||
800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296
|
|
||||||
Loop time of 0.226974 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296
|
|
||||||
819 1631.6415 -2213.3087 -2213.3087 7818.8075 -7818.8075
|
|
||||||
Loop time of 0.0485699 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296
|
|
||||||
810 1790.007 -2081.8313 -2081.8313 13202.119 -13202.119
|
|
||||||
820 1849.219 -2084.8387 -2084.8387 12576.218 -12576.218
|
|
||||||
830 1792.8687 -2084.1604 -2084.1604 11392.768 -11392.768
|
|
||||||
840 1731.9467 -2079.4445 -2079.4445 12892.679 -12892.679
|
|
||||||
850 1785.6213 -2078.2286 -2078.2286 13776.917 -13776.917
|
|
||||||
860 1831.1149 -2080.0094 -2080.0094 12904.24 -12904.24
|
|
||||||
870 1819.41 -2081.0253 -2081.0253 12547.946 -12547.946
|
|
||||||
880 1758.8325 -2078.0286 -2078.0286 12618.106 -12618.106
|
|
||||||
890 1763.5444 -2075.2871 -2075.2871 13398.793 -13398.793
|
|
||||||
900 1808.5838 -2075.4917 -2075.4917 13281.327 -13281.327
|
|
||||||
Loop time of 0.226231 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
800 1808.5838 -2075.4917 -2075.4917 13281.327 -13281.327
|
|
||||||
810 1851.8312 -2077.9782 -2077.9782 12015.32 -12015.32
|
|
||||||
820 1808.4808 -2074.7871 -2074.7871 11857.883 -11857.883
|
|
||||||
830 1828.2295 -2075.7871 -2075.7871 11715.86 -11715.86
|
|
||||||
840 1836.1989 -2076.03 -2076.03 12095.951 -12095.951
|
|
||||||
850 1806.7992 -2073.8356 -2073.8356 12485.462 -12485.462
|
|
||||||
860 1889.8731 -2079.0926 -2079.0926 12485.696 -12485.696
|
|
||||||
870 1879.6457 -2078.2828 -2078.2828 13039.623 -13039.623
|
|
||||||
880 1832.0939 -2075.1105 -2075.1105 12938.4 -12938.4
|
|
||||||
890 1875.4331 -2078.0004 -2078.0004 12216.702 -12216.702
|
|
||||||
900 1914.4276 -2080.7098 -2080.7098 12144.748 -12144.748
|
|
||||||
Loop time of 0.228267 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
900 1914.4276 -2080.7098 -2080.7098 12144.748 -12144.748
|
|
||||||
919 1914.4276 -2213.3188 -2213.3188 9764.087 -9764.087
|
|
||||||
Loop time of 0.049171 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
900 1914.4276 -2081.8053 -2081.8053 13963.686 -13963.686
|
|
||||||
910 1810.633 -2075.2099 -2075.2099 14043.827 -14043.827
|
|
||||||
920 1839.0572 -2077.3907 -2077.3907 13195.428 -13195.428
|
|
||||||
930 1875.3856 -2080.1678 -2080.1678 12550.917 -12550.917
|
|
||||||
940 1774.6978 -2073.9954 -2073.9954 12878.164 -12878.164
|
|
||||||
950 1739.4586 -2072.1025 -2072.1025 12381.741 -12381.741
|
|
||||||
960 1860.7393 -2080.5553 -2080.5553 11340.855 -11340.855
|
|
||||||
970 1675.5209 -2068.7733 -2068.7733 12264.795 -12264.795
|
|
||||||
980 1794.0159 -2076.9546 -2076.9546 12079.272 -12079.272
|
|
||||||
990 1965.1199 -2088.653 -2088.653 12866.959 -12866.959
|
|
||||||
1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447
|
|
||||||
Loop time of 0.228576 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447
|
|
||||||
1016 1860.4796 -2213.2478 -2213.2478 9385.9786 -9385.9786
|
|
||||||
Loop time of 0.04145 on 1 procs for 16 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447
|
|
||||||
1010 1725.5676 -2081.2141 -2081.2141 12659.195 -12659.195
|
|
||||||
1020 1776.6517 -2080.2782 -2080.2782 14283.292 -14283.292
|
|
||||||
1030 1892.8575 -2087.068 -2087.068 14207.132 -14207.132
|
|
||||||
1040 1779.8487 -2086.4423 -2086.4423 13177.279 -13177.279
|
|
||||||
1050 1827.1799 -2088.9648 -2088.9648 12860.512 -12860.512
|
|
||||||
1060 1788.3529 -2088.9653 -2088.9653 12121.719 -12121.719
|
|
||||||
1070 1710.9667 -2083.8206 -2083.8206 12445.746 -12445.746
|
|
||||||
1080 1828.553 -2086.433 -2086.433 12715.209 -12715.209
|
|
||||||
1090 1823.9802 -2088.7607 -2088.7607 12059.344 -12059.344
|
|
||||||
1100 1792.7229 -2089.0486 -2089.0486 11500.622 -11500.622
|
|
||||||
Loop time of 0.223155 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1000 1792.7229 -2089.0486 -2089.0486 11500.622 -11500.622
|
|
||||||
1010 1699.0134 -2083.5757 -2083.5757 11300.601 -11300.601
|
|
||||||
1020 1628.0232 -2079.447 -2079.447 11165.976 -11165.976
|
|
||||||
1030 1649.3552 -2081.1852 -2081.1852 11327.923 -11327.923
|
|
||||||
1040 1780.5559 -2090.032 -2090.032 11432.453 -11432.453
|
|
||||||
1050 1757.6796 -2088.6549 -2088.6549 11052.281 -11052.281
|
|
||||||
1060 1707.3484 -2085.4178 -2085.4178 11557.124 -11557.124
|
|
||||||
1070 1740.6914 -2087.5927 -2087.5927 12294.274 -12294.274
|
|
||||||
1080 1770.6598 -2089.4669 -2089.4669 12907.34 -12907.34
|
|
||||||
1090 1742.39 -2087.4355 -2087.4355 13144.749 -13144.749
|
|
||||||
1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891
|
|
||||||
Loop time of 0.22732 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891
|
|
||||||
1116 1806.4889 -2213.2741 -2213.2741 9022.1362 -9022.1362
|
|
||||||
Loop time of 0.0412889 on 1 procs for 16 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891
|
|
||||||
1110 1759.3742 -2088.0631 -2088.0631 12373.16 -12373.16
|
|
||||||
1120 1741.0508 -2086.5288 -2086.5288 11902.565 -11902.565
|
|
||||||
1130 1752.2435 -2086.8177 -2086.8177 11844.496 -11844.496
|
|
||||||
1140 1786.7182 -2088.5202 -2088.5202 11401.503 -11401.503
|
|
||||||
1150 1760.1379 -2086.0667 -2086.0667 11634.293 -11634.293
|
|
||||||
1160 1737.621 -2083.7432 -2083.7432 12261.472 -12261.472
|
|
||||||
1170 1706.1721 -2080.6152 -2080.6152 11900.384 -11900.384
|
|
||||||
1180 1692.9524 -2078.4392 -2078.4392 11857.894 -11857.894
|
|
||||||
1190 1845.4734 -2086.9009 -2086.9009 12368.868 -12368.868
|
|
||||||
1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297
|
|
||||||
Loop time of 0.226668 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297
|
|
||||||
1217 1931.9798 -2213.2743 -2213.2743 9876.9115 -9876.9115
|
|
||||||
Loop time of 0.0441182 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297
|
|
||||||
1210 1844.6662 -2083.5459 -2083.5459 13676.012 -13676.012
|
|
||||||
1220 1823.5246 -2080.8506 -2080.8506 13754.811 -13754.811
|
|
||||||
1230 1855.1817 -2081.8069 -2081.8069 13072.56 -13072.56
|
|
||||||
1240 1817.3161 -2078.3873 -2078.3873 13440.344 -13440.344
|
|
||||||
1250 1846.7917 -2079.601 -2079.601 13176.331 -13176.331
|
|
||||||
1260 1879.5517 -2081.1956 -2081.1956 12521.935 -12521.935
|
|
||||||
1270 1856.8093 -2079.3203 -2079.3203 12606.391 -12606.391
|
|
||||||
1280 1802.8957 -2075.5089 -2075.5089 13433.639 -13433.639
|
|
||||||
1290 1858.5815 -2079.0007 -2079.0007 11938.06 -11938.06
|
|
||||||
1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601
|
|
||||||
Loop time of 0.229218 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601
|
|
||||||
1320 1855.8203 -2213.31 -2213.31 9361.0005 -9361.0005
|
|
||||||
Loop time of 0.0519319 on 1 procs for 20 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601
|
|
||||||
1310 1874.9965 -2079.9692 -2079.9692 11644.669 -11644.669
|
|
||||||
1320 1769.8025 -2073.0867 -2073.0867 11913.24 -11913.24
|
|
||||||
1330 1767.7322 -2072.9816 -2072.9816 11519.778 -11519.778
|
|
||||||
1340 1877.3892 -2080.2309 -2080.2309 11401.149 -11401.149
|
|
||||||
1350 1832.5468 -2077.3496 -2077.3496 11388.096 -11388.096
|
|
||||||
1360 1824.2863 -2076.9333 -2076.9333 13175.108 -13175.108
|
|
||||||
1370 1878.976 -2080.7152 -2080.7152 13742.012 -13742.012
|
|
||||||
1380 1853.0704 -2079.2587 -2079.2587 13419.479 -13419.479
|
|
||||||
1390 1879.4579 -2081.3358 -2081.3358 13342.696 -13342.696
|
|
||||||
1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759
|
|
||||||
Loop time of 0.227635 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759
|
|
||||||
1418 1900.1245 -2213.3012 -2213.3012 9665.7068 -9665.7068
|
|
||||||
Loop time of 0.044939 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759
|
|
||||||
1410 1901.6666 -2083.8299 -2083.8299 13518.235 -13518.235
|
|
||||||
1420 1818.6697 -2079.0462 -2079.0462 13733.805 -13733.805
|
|
||||||
1430 1760.3629 -2075.8907 -2075.8907 13140.244 -13140.244
|
|
||||||
1440 1797.4632 -2078.982 -2078.982 11102.802 -11102.802
|
|
||||||
1450 1787.354 -2078.9476 -2078.9476 11338.448 -11338.448
|
|
||||||
1460 1762.8326 -2077.925 -2077.925 11770.958 -11770.958
|
|
||||||
1470 1798.49 -2080.8371 -2080.8371 11559.353 -11559.353
|
|
||||||
1480 1811.1557 -2082.2118 -2082.2118 13113.303 -13113.303
|
|
||||||
1490 1874.659 -2086.985 -2086.985 13079.855 -13079.855
|
|
||||||
1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082
|
|
||||||
Loop time of 0.228696 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082
|
|
||||||
1519 1882.075 -2213.3023 -2213.3023 9541.1899 -9541.1899
|
|
||||||
Loop time of 0.0427539 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082
|
|
||||||
1510 1847.5745 -2086.6473 -2086.6473 13865.395 -13865.395
|
|
||||||
1520 1776.4045 -2082.7466 -2082.7466 12604.819 -12604.819
|
|
||||||
1530 1744.8455 -2081.3864 -2081.3864 11823.185 -11823.185
|
|
||||||
1540 1769.32 -2083.6389 -2083.6389 10753.254 -10753.254
|
|
||||||
1550 1767.1256 -2084.0617 -2084.0617 10187.637 -10187.637
|
|
||||||
1560 1736.4738 -2082.5362 -2082.5362 11049.891 -11049.891
|
|
||||||
1570 1700.4926 -2080.5399 -2080.5399 12042.247 -12042.247
|
|
||||||
1580 1696.0678 -2080.4908 -2080.4908 11552.055 -11552.055
|
|
||||||
1590 1720.0071 -2082.1654 -2082.1654 11110.307 -11110.307
|
|
||||||
1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751
|
|
||||||
Loop time of 0.228001 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751
|
|
||||||
1617 1810.361 -2213.2909 -2213.2909 9047.1326 -9047.1326
|
|
||||||
Loop time of 0.0451331 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751
|
|
||||||
1610 1738.2296 -2084.0656 -2084.0656 11367.025 -11367.025
|
|
||||||
1620 1732.2548 -2079.551 -2079.551 11352.482 -11352.482
|
|
||||||
1630 1823.6067 -2081.0447 -2081.0447 11759.019 -11759.019
|
|
||||||
1640 1747.0418 -2077.4773 -2077.4773 11967.929 -11967.929
|
|
||||||
1650 1811.7099 -2078.1627 -2078.1627 11353.138 -11353.138
|
|
||||||
1660 1706.9977 -2071.9188 -2071.9188 10638.169 -10638.169
|
|
||||||
1670 1829.7223 -2073.7338 -2073.7338 11869.478 -11869.478
|
|
||||||
1680 1811.4357 -2074.3495 -2074.3495 12307.737 -12307.737
|
|
||||||
1690 1714.1408 -2068.5122 -2068.5122 13422.716 -13422.716
|
|
||||||
1700 1889.8094 -2074.2435 -2074.2435 13671.805 -13671.805
|
|
||||||
Loop time of 0.225181 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1600 1889.8094 -2074.2435 -2074.2435 13671.805 -13671.805
|
|
||||||
1610 1960.8575 -2078.866 -2078.866 12934.864 -12934.864
|
|
||||||
1620 1923.6166 -2076.54 -2076.54 14112.707 -14112.707
|
|
||||||
1630 1944.7555 -2078.2457 -2078.2457 13865.325 -13865.325
|
|
||||||
1640 1902.2989 -2075.9002 -2075.9002 13297.512 -13297.512
|
|
||||||
1650 1849.5907 -2072.9273 -2072.9273 13933.385 -13933.385
|
|
||||||
1660 1926.326 -2078.5135 -2078.5135 13981.854 -13981.854
|
|
||||||
1670 1920.9614 -2078.7358 -2078.7358 13767.146 -13767.146
|
|
||||||
1680 1850.6527 -2074.6766 -2074.6766 13812.372 -13812.372
|
|
||||||
1690 1863.9535 -2076.0517 -2076.0517 12782.004 -12782.004
|
|
||||||
1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592
|
|
||||||
Loop time of 0.227535 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592
|
|
||||||
1716 1893.9231 -2213.2837 -2213.2837 9620.0072 -9620.0072
|
|
||||||
Loop time of 0.038758 on 1 procs for 16 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592
|
|
||||||
1710 1875.7299 -2077.7377 -2077.7377 13345.116 -13345.116
|
|
||||||
1720 1898.0515 -2079.6613 -2079.6613 14132.452 -14132.452
|
|
||||||
1730 1882.8777 -2079.146 -2079.146 13699.059 -13699.059
|
|
||||||
1740 1816.9287 -2075.2717 -2075.2717 13073.965 -13073.965
|
|
||||||
1750 1862.4091 -2078.7296 -2078.7296 12789.163 -12789.163
|
|
||||||
1760 1893.0397 -2081.2522 -2081.2522 13312.699 -13312.699
|
|
||||||
1770 1834.7444 -2077.9575 -2077.9575 14033.233 -14033.233
|
|
||||||
1780 1864.6391 -2080.5104 -2080.5104 13228.094 -13228.094
|
|
||||||
1790 1854.6185 -2080.4852 -2080.4852 12156.34 -12156.34
|
|
||||||
1800 1783.2906 -2076.4283 -2076.4283 12334.453 -12334.453
|
|
||||||
Loop time of 0.228311 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1800 1783.2906 -2076.4283 -2076.4283 12334.453 -12334.453
|
|
||||||
1817 1783.2906 -2213.2924 -2213.2924 8858.239 -8858.239
|
|
||||||
Loop time of 0.042892 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1800 1783.2906 -2076.1141 -2076.1141 12468.46 -12468.46
|
|
||||||
1810 1845.4581 -2080.8627 -2080.8627 12506.58 -12506.58
|
|
||||||
1820 1801.3296 -2078.6098 -2078.6098 13055.572 -13055.572
|
|
||||||
1830 1777.9523 -2077.7188 -2077.7188 12729.867 -12729.867
|
|
||||||
1840 1758.541 -2077.0154 -2077.0154 12518.443 -12518.443
|
|
||||||
1850 1828.6136 -2082.1861 -2082.1861 11837.329 -11837.329
|
|
||||||
1860 1826.6839 -2082.6205 -2082.6205 12848.747 -12848.747
|
|
||||||
1870 1848.9771 -2084.6985 -2084.6985 14273.245 -14273.245
|
|
||||||
1880 1859.0854 -2086.037 -2086.037 13956.23 -13956.23
|
|
||||||
1890 1826.3509 -2084.6002 -2084.6002 13737.356 -13737.356
|
|
||||||
1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117
|
|
||||||
Loop time of 0.226686 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117
|
|
||||||
1921 1856.0966 -2213.3256 -2213.3256 9364.6843 -9364.6843
|
|
||||||
Loop time of 0.0561171 on 1 procs for 21 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117
|
|
||||||
1910 1732.1651 -2081.2025 -2081.2025 13648.771 -13648.771
|
|
||||||
1920 1791.3554 -2081.3056 -2081.3056 13652.014 -13652.014
|
|
||||||
1930 1824.4855 -2083.5698 -2083.5698 13761.469 -13761.469
|
|
||||||
1940 1789.0389 -2083.4838 -2083.4838 12938.14 -12938.14
|
|
||||||
1950 1754.5722 -2081.062 -2081.062 13678.133 -13678.133
|
|
||||||
1960 1790.0373 -2080.9357 -2080.9357 13972.404 -13972.404
|
|
||||||
1970 1815.9084 -2082.4892 -2082.4892 13423.516 -13423.516
|
|
||||||
1980 1741.0456 -2079.056 -2079.056 13024.446 -13024.446
|
|
||||||
1990 1845.2042 -2082.4853 -2082.4853 12369.149 -12369.149
|
|
||||||
2000 1726.2212 -2078.0219 -2078.0219 12670.669 -12670.669
|
|
||||||
Loop time of 0.226301 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1900 1726.2212 -2078.0219 -2078.0219 12670.669 -12670.669
|
|
||||||
1910 1859.235 -2087.1634 -2087.1634 12382.624 -12382.624
|
|
||||||
1920 1859.3456 -2087.6091 -2087.6091 12482.545 -12482.545
|
|
||||||
1930 1748.0548 -2080.7392 -2080.7392 13217.457 -13217.457
|
|
||||||
1940 1876.5822 -2089.6972 -2089.6972 12827.369 -12827.369
|
|
||||||
1950 1858.9549 -2089.1237 -2089.1237 12267.563 -12267.563
|
|
||||||
1960 1661.6597 -2076.6976 -2076.6976 13069.247 -13069.247
|
|
||||||
1970 1739.6756 -2082.3166 -2082.3166 13000.655 -13000.655
|
|
||||||
1980 1831.8527 -2088.8393 -2088.8393 11823.386 -11823.386
|
|
||||||
1990 1661.818 -2078.0492 -2078.0492 12159.308 -12159.308
|
|
||||||
2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457
|
|
||||||
Loop time of 0.228493 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457
|
|
||||||
2019 1700.7919 -2213.3012 -2213.3012 8294.8879 -8294.8879
|
|
||||||
Loop time of 0.0509 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457
|
|
||||||
2010 1861.3608 -2091.7401 -2091.7401 11627.567 -11627.567
|
|
||||||
2020 1723.5921 -2082.9109 -2082.9109 11679.426 -11679.426
|
|
||||||
2030 1715.155 -2082.5582 -2082.5582 12295.003 -12295.003
|
|
||||||
2040 1850.4844 -2091.6449 -2091.6449 12563.959 -12563.959
|
|
||||||
2050 1761.29 -2085.9529 -2085.9529 13011.92 -13011.92
|
|
||||||
2060 1706.9101 -2082.541 -2082.541 13421.673 -13421.673
|
|
||||||
2070 1819.5707 -2090.0959 -2090.0959 12744.935 -12744.935
|
|
||||||
2080 1798.901 -2088.8739 -2088.8739 12477.746 -12477.746
|
|
||||||
2090 1722.8968 -2084.0198 -2084.0198 12266.395 -12266.395
|
|
||||||
2100 1780.5329 -2087.9446 -2087.9446 12351.983 -12351.983
|
|
||||||
Loop time of 0.226199 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2100 1780.5329 -2087.9446 -2087.9446 12351.983 -12351.983
|
|
||||||
2118 1780.5329 -2213.3048 -2213.3048 8843.7542 -8843.7542
|
|
||||||
Loop time of 0.048214 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2100 1780.5329 -2081.5748 -2081.5748 11485.708 -11485.708
|
|
||||||
Loop time of 7.15228 on 1 procs for 18 steps with 511 atoms
|
|
||||||
|
|
||||||
PRD stats:
|
|
||||||
Dephase time (%) = 1.34597 (18.8187)
|
|
||||||
Dynamics time (%) = 4.54905 (63.6027)
|
|
||||||
Quench time (%) = 0.940575 (13.1507)
|
|
||||||
Other time (%) = 0.0726786 (1.01616)
|
|
||||||
|
|
||||||
Nlocal: 511 ave 511 max 511 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1017 ave 1017 max 1017 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 13354 ave 13354 max 13354 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 13354
|
|
||||||
Ave neighs/atom = 26.1331
|
|
||||||
Neighbor list builds = 98
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,630 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
Processor partition = 3
|
|
||||||
# Parallel replica dynamics model for a single vacancy in bulk Si
|
|
||||||
# events occur when a neighboring atom diffuses to the vacant site
|
|
||||||
# run this on multiple partitions as
|
|
||||||
# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd
|
|
||||||
|
|
||||||
#log none
|
|
||||||
|
|
||||||
units metal
|
|
||||||
|
|
||||||
atom_style atomic
|
|
||||||
atom_modify map array
|
|
||||||
boundary p p p
|
|
||||||
atom_modify sort 0 0.0
|
|
||||||
|
|
||||||
# temperature
|
|
||||||
|
|
||||||
variable t equal 1800.0
|
|
||||||
|
|
||||||
# coordination number cutoff
|
|
||||||
|
|
||||||
variable r equal 2.835
|
|
||||||
|
|
||||||
# minimization parameters
|
|
||||||
|
|
||||||
variable etol equal 1.0e-5
|
|
||||||
variable ftol equal 1.0e-5
|
|
||||||
variable maxiter equal 100
|
|
||||||
variable maxeval equal 100
|
|
||||||
variable dmax equal 1.0e-1
|
|
||||||
|
|
||||||
# diamond unit cell
|
|
||||||
|
|
||||||
variable a equal 5.431
|
|
||||||
lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
|
||||||
lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25
|
|
||||||
Lattice spacing in x,y,z = 5.431 5.431 5.431
|
|
||||||
|
|
||||||
region myreg block 0 4 0 4 0 4
|
|
||||||
create_box 1 myreg
|
|
||||||
Created orthogonal box = (0 0 0) to (21.724 21.724 21.724)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
create_atoms 1 region myreg
|
|
||||||
Created 512 atoms
|
|
||||||
|
|
||||||
mass 1 28.06
|
|
||||||
|
|
||||||
group Si type 1
|
|
||||||
512 atoms in group Si
|
|
||||||
|
|
||||||
velocity all create $t 5287287 mom yes rot yes dist gaussian
|
|
||||||
velocity all create 1800 5287287 mom yes rot yes dist gaussian
|
|
||||||
|
|
||||||
# make a vacancy
|
|
||||||
|
|
||||||
group del id 300
|
|
||||||
1 atoms in group del
|
|
||||||
delete_atoms group del
|
|
||||||
Deleted 1 atoms, new total = 511
|
|
||||||
|
|
||||||
pair_style sw
|
|
||||||
pair_coeff * * Si.sw Si
|
|
||||||
|
|
||||||
thermo 10
|
|
||||||
|
|
||||||
fix 1 all nvt temp $t $t 0.1
|
|
||||||
fix 1 all nvt temp 1800 $t 0.1
|
|
||||||
fix 1 all nvt temp 1800 1800 0.1
|
|
||||||
|
|
||||||
timestep 1.0e-3
|
|
||||||
neighbor 1.0 bin
|
|
||||||
neigh_modify every 1 delay 10 check yes
|
|
||||||
|
|
||||||
# equilibrate
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 2.02216 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 1802.5039 -2211.666 0 -2092.8401 12351.692
|
|
||||||
10 996.01982 -2158.3093 0 -2092.649 14285.475
|
|
||||||
20 590.09928 -2131.1531 0 -2092.2521 12113.964
|
|
||||||
30 1033.01 -2159.2522 0 -2091.1534 6860.4116
|
|
||||||
40 724.76581 -2137.281 0 -2089.5025 5999.4372
|
|
||||||
50 489.66604 -2120.8082 0 -2088.5281 6403.4234
|
|
||||||
60 960.70653 -2150.7394 0 -2087.407 5687.324
|
|
||||||
70 908.41498 -2145.7665 0 -2085.8813 8220.9655
|
|
||||||
80 796.82286 -2137.1227 0 -2084.5941 11307.153
|
|
||||||
90 1245.9045 -2164.9841 0 -2082.8507 11282.071
|
|
||||||
100 1083.0647 -2152.0805 0 -2080.682 12015.018
|
|
||||||
Loop time of 0.200245 on 1 procs for 100 steps with 511 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.196106 (97.9332)
|
|
||||||
Neigh time (%) = 0.00138807 (0.693188)
|
|
||||||
Comm time (%) = 0.000854492 (0.426724)
|
|
||||||
Outpt time (%) = 7.39098e-05 (0.0369097)
|
|
||||||
Other time (%) = 0.00182223 (0.910002)
|
|
||||||
|
|
||||||
Nlocal: 511 ave 511 max 511 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1017 ave 1017 max 1017 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 13996 ave 13996 max 13996 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 13996
|
|
||||||
Ave neighs/atom = 27.3894
|
|
||||||
Neighbor list builds = 2
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
# only output atoms near vacancy
|
|
||||||
|
|
||||||
compute coord all coord/atom $r
|
|
||||||
compute coord all coord/atom 2.835
|
|
||||||
dump events all custom 1 dump.prd id type x y z
|
|
||||||
dump_modify events thresh c_coord != 4
|
|
||||||
|
|
||||||
compute patom all pe/atom
|
|
||||||
compute pe all reduce sum c_patom
|
|
||||||
compute satom all stress/atom
|
|
||||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
|
||||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
|
||||||
|
|
||||||
thermo_style custom step temp pe c_pe press v_press
|
|
||||||
|
|
||||||
compute 1 all event/displace 0.5
|
|
||||||
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform
|
|
||||||
prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform
|
|
||||||
WARNING: Resetting reneighboring criteria during PRD (prd.cpp:199)
|
|
||||||
Memory usage per processor = 3.73877 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
|
||||||
110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593
|
|
||||||
119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722
|
|
||||||
Loop time of 0.0545528 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018
|
|
||||||
110 1495.0763 -2129.2427 -2129.2427 17292.034 -17292.034
|
|
||||||
120 1695.6936 -2119.9568 -2119.9568 19395.276 -19395.276
|
|
||||||
130 1720.2165 -2112.5918 -2112.5918 19379.647 -19379.647
|
|
||||||
140 1792.9012 -2110.2027 -2110.2027 20162.681 -20162.681
|
|
||||||
150 1826.4633 -2110.1906 -2110.1906 19821.473 -19821.473
|
|
||||||
160 1707.1346 -2102.4592 -2102.4592 19283.638 -19283.638
|
|
||||||
170 1889.7308 -2106.7875 -2106.7875 19121.04 -19121.04
|
|
||||||
180 1726.1399 -2100.5051 -2100.5051 17912.961 -17912.961
|
|
||||||
190 1725.2909 -2094.183 -2094.183 17836.706 -17836.706
|
|
||||||
200 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283
|
|
||||||
Loop time of 0.220981 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
100 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283
|
|
||||||
110 1749.1865 -2088.09 -2088.09 17886.987 -17886.987
|
|
||||||
120 1730.091 -2085.5138 -2085.5138 16298.238 -16298.238
|
|
||||||
130 1725.5695 -2083.8602 -2083.8602 14810.515 -14810.515
|
|
||||||
140 1742.8337 -2083.604 -2083.604 14304.4 -14304.4
|
|
||||||
150 1755.1691 -2082.9974 -2082.9974 14289.749 -14289.749
|
|
||||||
160 1730.1652 -2079.9294 -2079.9294 14796.483 -14796.483
|
|
||||||
170 1746.47 -2079.5667 -2079.5667 14891.286 -14891.286
|
|
||||||
180 1867.6791 -2086.0994 -2086.0994 15143.089 -15143.089
|
|
||||||
190 1826.3577 -2081.9693 -2081.9693 14842.324 -14842.324
|
|
||||||
200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464
|
|
||||||
Loop time of 0.227842 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464
|
|
||||||
218 1890.4086 -2213.3051 -2213.3051 9595.2117 -9595.2117
|
|
||||||
Loop time of 0.0460188 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
200 1890.4086 -2083.245 -2083.245 15721.201 -15721.201
|
|
||||||
210 1895.0321 -2082.3794 -2082.3794 16182.652 -16182.652
|
|
||||||
220 1967.6529 -2086.173 -2086.173 15532.872 -15532.872
|
|
||||||
230 1820.3126 -2075.6591 -2075.6591 15093.435 -15093.435
|
|
||||||
240 1713.4056 -2067.9324 -2067.9324 14623.702 -14623.702
|
|
||||||
250 1806.5325 -2073.3192 -2073.3192 13241.861 -13241.861
|
|
||||||
260 1838.2185 -2074.62 -2074.62 12793.039 -12793.039
|
|
||||||
270 1796.1907 -2071.1002 -2071.1002 13382.202 -13382.202
|
|
||||||
280 1855.3253 -2074.2821 -2074.2821 14014.125 -14014.125
|
|
||||||
290 1915.1832 -2077.5543 -2077.5543 15817.805 -15817.805
|
|
||||||
300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
|
|
||||||
Loop time of 0.231957 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
|
|
||||||
320 1943.8007 -2213.3262 -2213.3262 9968.2615 -9968.2615
|
|
||||||
Loop time of 0.054142 on 1 procs for 20 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976
|
|
||||||
310 1830.358 -2077.8168 -2077.8168 14980.856 -14980.856
|
|
||||||
320 1816.8748 -2078.525 -2078.525 14548.875 -14548.875
|
|
||||||
330 1812.5384 -2078.949 -2078.949 13614.012 -13614.012
|
|
||||||
340 1854.3003 -2082.1223 -2082.1223 13185.902 -13185.902
|
|
||||||
350 1853.1764 -2085.2567 -2085.2567 12110.408 -12110.408
|
|
||||||
360 1853.1119 -2088.4344 -2088.4344 12224.055 -12224.055
|
|
||||||
370 1837.6042 -2090.6376 -2090.6376 11312.576 -11312.576
|
|
||||||
380 1790.0042 -2089.7364 -2089.7364 11726.39 -11726.39
|
|
||||||
390 1704.071 -2083.1405 -2083.1405 11697.254 -11697.254
|
|
||||||
400 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728
|
|
||||||
Loop time of 0.225539 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
300 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728
|
|
||||||
310 1818.7058 -2083.7777 -2083.7777 13364.201 -13364.201
|
|
||||||
320 1784.6932 -2081.2738 -2081.2738 13319.356 -13319.356
|
|
||||||
330 1781.3136 -2080.7661 -2080.7661 12726.586 -12726.586
|
|
||||||
340 1850.504 -2085.0411 -2085.0411 12804.72 -12804.72
|
|
||||||
350 1806.9896 -2081.9086 -2081.9086 12799.418 -12799.418
|
|
||||||
360 1797.0754 -2081.008 -2081.008 12932.182 -12932.182
|
|
||||||
370 1939.3485 -2090.1815 -2090.1815 12022.081 -12022.081
|
|
||||||
380 1833.459 -2083.0989 -2083.0989 12722.114 -12722.114
|
|
||||||
390 1767.2468 -2078.7079 -2078.7079 12994.83 -12994.83
|
|
||||||
400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
|
|
||||||
Loop time of 0.226355 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
|
|
||||||
418 1840.9497 -2213.3059 -2213.3059 9257.8757 -9257.8757
|
|
||||||
Loop time of 0.0465908 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362
|
|
||||||
410 1825.8375 -2082.5217 -2082.5217 12012.844 -12012.844
|
|
||||||
420 1723.3215 -2075.7602 -2075.7602 11394.557 -11394.557
|
|
||||||
430 1764.1446 -2078.4055 -2078.4055 9429.6621 -9429.6621
|
|
||||||
440 1722.8256 -2075.5423 -2075.5423 10622.932 -10622.932
|
|
||||||
450 1746.9424 -2076.92 -2076.92 11529.679 -11529.679
|
|
||||||
460 1837.7686 -2082.6258 -2082.6258 12192.008 -12192.008
|
|
||||||
470 1853.9148 -2083.4249 -2083.4249 13244.632 -13244.632
|
|
||||||
480 1853.6885 -2083.2159 -2083.2159 14116.299 -14116.299
|
|
||||||
490 1915.2224 -2087.1642 -2087.1642 14632.565 -14632.565
|
|
||||||
500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
|
|
||||||
Loop time of 0.224752 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
|
|
||||||
519 1936.7625 -2213.3032 -2213.3032 9913.4596 -9913.4596
|
|
||||||
Loop time of 0.0457649 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134
|
|
||||||
510 1834.5516 -2082.0916 -2082.0916 13945.662 -13945.662
|
|
||||||
520 1805.8538 -2080.48 -2080.48 11915.304 -11915.304
|
|
||||||
530 1719.5829 -2075.0416 -2075.0416 10641.83 -10641.83
|
|
||||||
540 1700.9425 -2073.9843 -2073.9843 10638.084 -10638.084
|
|
||||||
550 1721.0296 -2075.3479 -2075.3479 10855.732 -10855.732
|
|
||||||
560 1792.256 -2080.0028 -2080.0028 10718.277 -10718.277
|
|
||||||
570 1816.469 -2081.5215 -2081.5215 12281.721 -12281.721
|
|
||||||
580 1898.1645 -2086.8779 -2086.8779 13891.519 -13891.519
|
|
||||||
590 1909.9896 -2087.7381 -2087.7381 15407.945 -15407.945
|
|
||||||
600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
|
|
||||||
Loop time of 0.227344 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
|
|
||||||
620 1905.9376 -2213.3226 -2213.3226 9705.2581 -9705.2581
|
|
||||||
Loop time of 0.0512102 on 1 procs for 20 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218
|
|
||||||
610 1898.495 -2087.6161 -2087.6161 13863.644 -13863.644
|
|
||||||
620 1873.699 -2086.5202 -2086.5202 11778.817 -11778.817
|
|
||||||
630 1744.3676 -2078.5837 -2078.5837 11019.865 -11019.865
|
|
||||||
640 1681.2181 -2074.9263 -2074.9263 9815.9404 -9815.9404
|
|
||||||
650 1707.9678 -2077.065 -2077.065 10236.708 -10236.708
|
|
||||||
660 1719.4888 -2078.0855 -2078.0855 10716.295 -10716.295
|
|
||||||
670 1694.7476 -2076.6002 -2076.6002 10237.649 -10237.649
|
|
||||||
680 1773.8128 -2081.8591 -2081.8591 12034.22 -12034.22
|
|
||||||
690 1832.6905 -2085.7381 -2085.7381 12268.403 -12268.403
|
|
||||||
700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
|
|
||||||
Loop time of 0.22911 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
|
|
||||||
718 1872.2418 -2213.2732 -2213.2732 9469.3455 -9469.3455
|
|
||||||
Loop time of 0.047549 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871
|
|
||||||
710 1856.1726 -2087.4734 -2087.4734 12587.6 -12587.6
|
|
||||||
720 1809.0844 -2084.5719 -2084.5719 11962.825 -11962.825
|
|
||||||
730 1813.7498 -2085.1228 -2085.1228 12275.918 -12275.918
|
|
||||||
740 1778.4404 -2083.0339 -2083.0339 12609.945 -12609.945
|
|
||||||
750 1793.7621 -2084.2846 -2084.2846 12022.021 -12022.021
|
|
||||||
760 1756.218 -2082.0146 -2082.0146 11970.105 -11970.105
|
|
||||||
770 1788.1399 -2084.3038 -2084.3038 11486.204 -11486.204
|
|
||||||
780 1752.5386 -2082.1061 -2082.1061 11773.768 -11773.768
|
|
||||||
790 1737.5719 -2081.2139 -2081.2139 12812.397 -12812.397
|
|
||||||
800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
|
|
||||||
Loop time of 0.227638 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
|
|
||||||
817 1760.5292 -2213.2818 -2213.2818 8701.2542 -8701.2542
|
|
||||||
Loop time of 0.0444729 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216
|
|
||||||
810 1824.7855 -2084.3929 -2084.3929 13668.719 -13668.719
|
|
||||||
820 1712.4425 -2078.6074 -2078.6074 12847.66 -12847.66
|
|
||||||
830 1875.2236 -2083.5586 -2083.5586 12721.192 -12721.192
|
|
||||||
840 1802.2145 -2083.7392 -2083.7392 11989.282 -11989.282
|
|
||||||
850 1820.2177 -2085.1324 -2085.1324 11057.193 -11057.193
|
|
||||||
860 1730.3595 -2080.5914 -2080.5914 11507.405 -11507.405
|
|
||||||
870 1809.9784 -2081.2823 -2081.2823 12298.894 -12298.894
|
|
||||||
880 1803.9222 -2081.5723 -2081.5723 11947.359 -11947.359
|
|
||||||
890 1757.0085 -2078.7491 -2078.7491 12561.76 -12561.76
|
|
||||||
900 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534
|
|
||||||
Loop time of 0.227705 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
800 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534
|
|
||||||
810 1806.5101 -2079.1895 -2079.1895 11903.119 -11903.119
|
|
||||||
820 1785.2438 -2077.8038 -2077.8038 11702.485 -11702.485
|
|
||||||
830 1781.1685 -2077.5303 -2077.5303 12703.961 -12703.961
|
|
||||||
840 1863.47 -2082.9537 -2082.9537 13361.794 -13361.794
|
|
||||||
850 1879.7765 -2084.0849 -2084.0849 14480.503 -14480.503
|
|
||||||
860 1906.2551 -2086.0185 -2086.0185 14752.263 -14752.263
|
|
||||||
870 1882.1344 -2084.7545 -2084.7545 15091.996 -15091.996
|
|
||||||
880 1868.6595 -2084.3355 -2084.3355 14227.917 -14227.917
|
|
||||||
890 1806.8883 -2080.8098 -2080.8098 13418.625 -13418.625
|
|
||||||
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
|
|
||||||
Loop time of 0.226983 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
|
|
||||||
917 1813.034 -2213.2328 -2213.2328 9058.7627 -9058.7627
|
|
||||||
Loop time of 0.043222 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308
|
|
||||||
910 1790.47 -2080.925 -2080.925 13187.347 -13187.347
|
|
||||||
920 1773.8688 -2080.4392 -2080.4392 12634.894 -12634.894
|
|
||||||
930 1785.9855 -2081.8252 -2081.8252 12561.505 -12561.505
|
|
||||||
940 1801.3588 -2083.4277 -2083.4277 12028.691 -12028.691
|
|
||||||
950 1778.6138 -2082.521 -2082.521 12646.355 -12646.355
|
|
||||||
960 1764.4699 -2082.1518 -2082.1518 11945.626 -11945.626
|
|
||||||
970 1778.2914 -2083.5962 -2083.5962 11676.59 -11676.59
|
|
||||||
980 1763.0077 -2083.0977 -2083.0977 12675.07 -12675.07
|
|
||||||
990 1724.8156 -2081.0275 -2081.0275 12706.385 -12706.385
|
|
||||||
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
|
|
||||||
Loop time of 0.227145 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
|
|
||||||
1019 1789.1021 -2213.3142 -2213.3142 8903.9364 -8903.9364
|
|
||||||
Loop time of 0.0538819 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814
|
|
||||||
1010 1803.5662 -2086.2788 -2086.2788 12296.832 -12296.832
|
|
||||||
1020 1721.4631 -2081.4632 -2081.4632 12617.022 -12617.022
|
|
||||||
1030 1901.5059 -2088.5616 -2088.5616 13322.949 -13322.949
|
|
||||||
1040 1790.4919 -2088.3943 -2088.3943 11842.661 -11842.661
|
|
||||||
1050 1728.9375 -2084.1491 -2084.1491 11186.843 -11186.843
|
|
||||||
1060 1822.9805 -2086.1115 -2086.1115 11654.623 -11654.623
|
|
||||||
1070 1793.5987 -2086.1655 -2086.1655 11565.879 -11565.879
|
|
||||||
1080 1774.9684 -2085.0099 -2085.0099 11788.082 -11788.082
|
|
||||||
1090 1875.45 -2090.5357 -2090.5357 12023.082 -12023.082
|
|
||||||
1100 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012
|
|
||||||
Loop time of 0.226134 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1000 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012
|
|
||||||
1010 1751.5551 -2088.5144 -2088.5144 11418.611 -11418.611
|
|
||||||
1020 1783.4529 -2091.1906 -2091.1906 11869.563 -11869.563
|
|
||||||
1030 1724.468 -2087.853 -2087.853 11660.095 -11660.095
|
|
||||||
1040 1700.0952 -2086.721 -2086.721 10696.55 -10696.55
|
|
||||||
1050 1760.1423 -2091.0982 -2091.0982 9178.1354 -9178.1354
|
|
||||||
1060 1644.0734 -2083.7826 -2083.7826 9093.1125 -9093.1125
|
|
||||||
1070 1613.8056 -2081.9631 -2081.9631 9591.8493 -9591.8493
|
|
||||||
1080 1709.8502 -2088.2878 -2088.2878 9538.5577 -9538.5577
|
|
||||||
1090 1676.8021 -2085.9346 -2085.9346 10766.925 -10766.925
|
|
||||||
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
|
|
||||||
Loop time of 0.227753 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
|
|
||||||
1117 1718.403 -2213.2587 -2213.2587 8409.3544 -8409.3544
|
|
||||||
Loop time of 0.044637 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517
|
|
||||||
1110 1765.1951 -2090.924 -2090.924 10989.261 -10989.261
|
|
||||||
1120 1739.4922 -2088.58 -2088.58 11689.558 -11689.558
|
|
||||||
1130 1727.0447 -2086.942 -2086.942 12283.035 -12283.035
|
|
||||||
1140 1785.7915 -2089.784 -2089.784 11818.431 -11818.431
|
|
||||||
1150 1809.8869 -2090.1546 -2090.1546 10879.76 -10879.76
|
|
||||||
1160 1744.4121 -2084.5197 -2084.5197 11286.034 -11286.034
|
|
||||||
1170 1757.7394 -2084.0004 -2084.0004 11548.282 -11548.282
|
|
||||||
1180 1821.8601 -2086.7401 -2086.7401 11282.746 -11282.746
|
|
||||||
1190 1801.9718 -2084.0004 -2084.0004 11879.914 -11879.914
|
|
||||||
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
|
|
||||||
Loop time of 0.231579 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
|
|
||||||
1220 1778.413 -2213.2935 -2213.2935 8826.8778 -8826.8778
|
|
||||||
Loop time of 0.0571249 on 1 procs for 20 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504
|
|
||||||
1210 1779.9735 -2080.1523 -2080.1523 11767.914 -11767.914
|
|
||||||
1220 1761.523 -2077.9508 -2077.9508 12102.479 -12102.479
|
|
||||||
1230 1799.751 -2079.6111 -2079.6111 11976.738 -11976.738
|
|
||||||
1240 1852.8341 -2082.3812 -2082.3812 12122.449 -12122.449
|
|
||||||
1250 1835.3624 -2080.6598 -2080.6598 12594.439 -12594.439
|
|
||||||
1260 1822.3142 -2079.3754 -2079.3754 12980.571 -12980.571
|
|
||||||
1270 1824.7898 -2079.2048 -2079.2048 13133.515 -13133.515
|
|
||||||
1280 1835.3097 -2079.6291 -2079.6291 13141.016 -13141.016
|
|
||||||
1290 1918.3152 -2084.9315 -2084.9315 12831.552 -12831.552
|
|
||||||
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
|
|
||||||
Loop time of 0.231616 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
|
|
||||||
1320 1872.0268 -2213.3016 -2213.3016 9471.4837 -9471.4837
|
|
||||||
Loop time of 0.0559161 on 1 procs for 20 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872
|
|
||||||
1310 1842.2091 -2079.9447 -2079.9447 11930.547 -11930.547
|
|
||||||
1320 1839.1324 -2079.8702 -2079.8702 11520.211 -11520.211
|
|
||||||
1330 1781.5944 -2076.2294 -2076.2294 12517.772 -12517.772
|
|
||||||
1340 1808.2791 -2078.1377 -2078.1377 12331.797 -12331.797
|
|
||||||
1350 1825.5011 -2079.4214 -2079.4214 12959.817 -12959.817
|
|
||||||
1360 1805.1617 -2078.2612 -2078.2612 12283.097 -12283.097
|
|
||||||
1370 1794.2198 -2077.7174 -2077.7174 11854.379 -11854.379
|
|
||||||
1380 1856.0315 -2081.9959 -2081.9959 12222.656 -12222.656
|
|
||||||
1390 1830.6929 -2080.5837 -2080.5837 12676.219 -12676.219
|
|
||||||
1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723
|
|
||||||
Loop time of 0.231967 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723
|
|
||||||
1419 1787.3453 -2213.3099 -2213.3099 8888.2838 -8888.2838
|
|
||||||
Loop time of 0.0533779 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1400 1787.3453 -2083.1407 -2083.1407 12644.184 -12644.184
|
|
||||||
1410 1858.6264 -2088.1699 -2088.1699 13665.536 -13665.536
|
|
||||||
1420 1836.7078 -2087.1342 -2087.1342 13718.627 -13718.627
|
|
||||||
1430 1761.5946 -2082.6238 -2082.6238 13729.715 -13729.715
|
|
||||||
1440 1825.9335 -2087.3258 -2087.3258 13009.414 -13009.414
|
|
||||||
1450 1817.7629 -2087.2906 -2087.2906 12876.965 -12876.965
|
|
||||||
1460 1773.2189 -2084.9022 -2084.9022 12124.77 -12124.77
|
|
||||||
1470 1742.8153 -2083.4385 -2083.4385 11686.602 -11686.602
|
|
||||||
1480 1741.4145 -2083.843 -2083.843 11494.225 -11494.225
|
|
||||||
1490 1765.3668 -2085.8995 -2085.8995 11215.781 -11215.781
|
|
||||||
1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652
|
|
||||||
Loop time of 0.227673 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652
|
|
||||||
1517 1760.2197 -2213.245 -2213.245 8696.1847 -8696.1847
|
|
||||||
Loop time of 0.0443079 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1500 1760.2197 -2088.1491 -2088.1491 12985.172 -12985.172
|
|
||||||
1510 1927.1878 -2099.7308 -2099.7308 12023.236 -12023.236
|
|
||||||
1520 1616.4053 -2079.8776 -2079.8776 12507.037 -12507.037
|
|
||||||
1530 1598.2599 -2079.1598 -2079.1598 11597.301 -11597.301
|
|
||||||
1540 1792.8199 -2092.3519 -2092.3519 10302.629 -10302.629
|
|
||||||
1550 1633.2272 -2082.1258 -2082.1258 11028.733 -11028.733
|
|
||||||
1560 1596.4787 -2079.8411 -2079.8411 11401.206 -11401.206
|
|
||||||
1570 1803.3749 -2093.4571 -2093.4571 11211.847 -11211.847
|
|
||||||
1580 1632.0154 -2081.9939 -2081.9939 13381.635 -13381.635
|
|
||||||
1590 1718.3971 -2087.372 -2087.372 14772.258 -14772.258
|
|
||||||
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
|
|
||||||
Loop time of 0.227694 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
|
|
||||||
1618 2048.734 -2213.2799 -2213.2799 10685.447 -10685.447
|
|
||||||
Loop time of 0.038959 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8
|
|
||||||
1610 1699.675 -2080.9037 -2080.9037 11840.386 -11840.386
|
|
||||||
1620 1817.4828 -2081.4111 -2081.4111 13490.885 -13490.885
|
|
||||||
1630 1813.0686 -2081.5266 -2081.5266 13881.909 -13881.909
|
|
||||||
1640 1779.9893 -2079.3276 -2079.3276 13857.386 -13857.386
|
|
||||||
1650 1937.4396 -2087.3853 -2087.3853 13788.514 -13788.514
|
|
||||||
1660 1762.8309 -2083.9296 -2083.9296 12151.903 -12151.903
|
|
||||||
1670 1791.277 -2082.2407 -2082.2407 12210.144 -12210.144
|
|
||||||
1680 1803.435 -2081.2765 -2081.2765 12398.317 -12398.317
|
|
||||||
1690 1802.7286 -2080.2585 -2080.2585 12311.1 -12311.1
|
|
||||||
1700 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488
|
|
||||||
Loop time of 0.228129 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1600 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488
|
|
||||||
1610 1818.7567 -2079.2051 -2079.2051 12961.247 -12961.247
|
|
||||||
1620 1853.2617 -2080.4774 -2080.4774 13334.998 -13334.998
|
|
||||||
1630 1845.6923 -2079.1003 -2079.1003 14024.126 -14024.126
|
|
||||||
1640 1842.4692 -2078.142 -2078.142 13972.69 -13972.69
|
|
||||||
1650 1932.9485 -2083.4976 -2083.4976 13927.397 -13927.397
|
|
||||||
1660 1891.8513 -2080.3519 -2080.3519 14382.688 -14382.688
|
|
||||||
1670 1871.3356 -2078.7396 -2078.7396 15250.018 -15250.018
|
|
||||||
1680 1889.0458 -2079.7669 -2079.7669 14923.552 -14923.552
|
|
||||||
1690 1896.2267 -2080.2296 -2080.2296 13037.903 -13037.903
|
|
||||||
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
|
|
||||||
Loop time of 0.228841 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
|
|
||||||
1716 1836.5539 -2213.2588 -2213.2588 9221.7377 -9221.7377
|
|
||||||
Loop time of 0.0428541 on 1 procs for 16 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151
|
|
||||||
1710 1859.5138 -2078.0746 -2078.0746 12410.243 -12410.243
|
|
||||||
1720 1819.1932 -2075.6335 -2075.6335 12724.601 -12724.601
|
|
||||||
1730 1813.3698 -2075.501 -2075.501 12702.894 -12702.894
|
|
||||||
1740 1840.4368 -2077.5556 -2077.5556 13145.533 -13145.533
|
|
||||||
1750 1872.195 -2079.983 -2079.983 13220.848 -13220.848
|
|
||||||
1760 1847.9633 -2078.804 -2078.804 13870.064 -13870.064
|
|
||||||
1770 1887.8505 -2081.9384 -2081.9384 15041.963 -15041.963
|
|
||||||
1780 1967.1648 -2087.8474 -2087.8474 14594.014 -14594.014
|
|
||||||
1790 1866.7002 -2082.0986 -2082.0986 13615.248 -13615.248
|
|
||||||
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
|
|
||||||
Loop time of 0.232462 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
|
|
||||||
1819 1761.77 -2213.2705 -2213.2705 8712.9668 -8712.9668
|
|
||||||
Loop time of 0.043287 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655
|
|
||||||
1810 1703.4947 -2073.1063 -2073.1063 12008.391 -12008.391
|
|
||||||
1820 1780.1034 -2078.8985 -2078.8985 11424.159 -11424.159
|
|
||||||
1830 1792.3191 -2080.4109 -2080.4109 11527.375 -11527.375
|
|
||||||
1840 1740.7982 -2077.6542 -2077.6542 13041.565 -13041.565
|
|
||||||
1850 1860.8658 -2086.1706 -2086.1706 14356.817 -14356.817
|
|
||||||
1860 1942.1014 -2092.2204 -2092.2204 14527.618 -14527.618
|
|
||||||
1870 1830.8975 -2085.683 -2085.683 15024.292 -15024.292
|
|
||||||
1880 1809.0262 -2085.0269 -2085.0269 14356.631 -14356.631
|
|
||||||
1890 1832.6706 -2087.3315 -2087.3315 13353.932 -13353.932
|
|
||||||
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
|
|
||||||
Loop time of 0.227046 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
|
|
||||||
1917 1791.352 -2213.2561 -2213.2561 8912.2973 -8912.2973
|
|
||||||
Loop time of 0.0440671 on 1 procs for 17 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588
|
|
||||||
1910 1839.8996 -2088.5949 -2088.5949 13946.912 -13946.912
|
|
||||||
1920 1728.8047 -2084.4404 -2084.4404 13398.47 -13398.47
|
|
||||||
1930 1844.6379 -2087.8523 -2087.8523 12606.037 -12606.037
|
|
||||||
1940 1750.4698 -2084.9552 -2084.9552 12830.245 -12830.245
|
|
||||||
1950 1777.4189 -2083.7326 -2083.7326 12890.868 -12890.868
|
|
||||||
1960 1757.0139 -2081.0743 -2081.0743 12928.49 -12928.49
|
|
||||||
1970 1815.4975 -2082.2189 -2082.2189 12590.606 -12590.606
|
|
||||||
1980 1820.5692 -2083.6914 -2083.6914 11259.175 -11259.175
|
|
||||||
1990 1760.8482 -2081.178 -2081.178 12204.966 -12204.966
|
|
||||||
2000 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455
|
|
||||||
Loop time of 0.225181 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
1900 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455
|
|
||||||
1910 1835.8382 -2083.7475 -2083.7475 13543.202 -13543.202
|
|
||||||
1920 1838.6207 -2084.1142 -2084.1142 13995.434 -13995.434
|
|
||||||
1930 1844.8228 -2084.7395 -2084.7395 14254.28 -14254.28
|
|
||||||
1940 1809.1821 -2082.6216 -2082.6216 14113.256 -14113.256
|
|
||||||
1950 1866.6498 -2086.6639 -2086.6639 13152.916 -13152.916
|
|
||||||
1960 1854.176 -2086.1617 -2086.1617 11993.967 -11993.967
|
|
||||||
1970 1710.438 -2077.0061 -2077.0061 12356.799 -12356.799
|
|
||||||
1980 1713.8796 -2077.4442 -2077.4442 12066.558 -12066.558
|
|
||||||
1990 1830.1984 -2085.2536 -2085.2536 11224.423 -11224.423
|
|
||||||
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
|
|
||||||
Loop time of 0.227497 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
|
|
||||||
2018 1745.1241 -2213.2723 -2213.2723 8595.2359 -8595.2359
|
|
||||||
Loop time of 0.0472109 on 1 procs for 18 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282
|
|
||||||
2010 1764.5303 -2081.1092 -2081.1092 12533.707 -12533.707
|
|
||||||
2020 1803.9081 -2083.7299 -2083.7299 12751.448 -12751.448
|
|
||||||
2030 1839.3617 -2086.0949 -2086.0949 12814.216 -12814.216
|
|
||||||
2040 1868.2548 -2088.0926 -2088.0926 13020.533 -13020.533
|
|
||||||
2050 1793.5586 -2083.3252 -2083.3252 13251.553 -13251.553
|
|
||||||
2060 1775.5342 -2082.3028 -2082.3028 12783.678 -12783.678
|
|
||||||
2070 1851.6766 -2087.482 -2087.482 12508.389 -12508.389
|
|
||||||
2080 1855.9094 -2087.9994 -2087.9994 12382.735 -12382.735
|
|
||||||
2090 1728.9486 -2079.9079 -2079.9079 12119.774 -12119.774
|
|
||||||
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
|
|
||||||
Loop time of 0.224497 on 1 procs for 100 steps with 511 atoms
|
|
||||||
Memory usage per processor = 4.27283 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
|
|
||||||
2119 1750.5079 -2213.2837 -2213.2837 8634.903 -8634.903
|
|
||||||
Loop time of 0.0529981 on 1 procs for 19 steps with 511 atoms
|
|
||||||
Memory usage per processor = 3.58618 Mbytes
|
|
||||||
Step Temp PotEng pe Press press
|
|
||||||
2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495
|
|
||||||
Loop time of 7.15221 on 1 procs for 19 steps with 511 atoms
|
|
||||||
|
|
||||||
PRD stats:
|
|
||||||
Dephase time (%) = 1.35367 (18.9266)
|
|
||||||
Dynamics time (%) = 4.56775 (63.8649)
|
|
||||||
Quench time (%) = 0.957592 (13.3888)
|
|
||||||
Other time (%) = 0.0734553 (1.02703)
|
|
||||||
|
|
||||||
Nlocal: 511 ave 511 max 511 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 1017 ave 1017 max 1017 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 13354 ave 13354 max 13354 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 13354
|
|
||||||
Ave neighs/atom = 26.1331
|
|
||||||
Neighbor list builds = 98
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,12 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
Running on 4 partitions of processors
|
|
||||||
Step CPU Clock Event Correlated Coincident Replica
|
|
||||||
100 0.000 0 0 0 0 0
|
|
||||||
200 0.507 400 1 0 4 1
|
|
||||||
700 2.190 2100 2 0 2 3
|
|
||||||
900 2.991 2600 3 0 1 3
|
|
||||||
1400 4.674 4300 4 0 1 2
|
|
||||||
1500 4.963 4400 5 1 1 2
|
|
||||||
1800 6.052 5300 6 0 2 3
|
|
||||||
2100 7.149 6200 7 0 1 3
|
|
||||||
Loop time of 7.15226 on 4 procs for 2000 steps with 511 atoms
|
|
||||||
@ -1,170 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# REAX potential for RDX system
|
|
||||||
# this run is equivalent to GRASP testreax
|
|
||||||
|
|
||||||
units real
|
|
||||||
|
|
||||||
atom_style charge
|
|
||||||
read_data data.rdx
|
|
||||||
orthogonal box = (35 35 35) to (48 48 48)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
21 atoms
|
|
||||||
|
|
||||||
# reax args: hbcut hbnewflag tripflag precision
|
|
||||||
|
|
||||||
pair_style reax 10.0 0 1 1.0e-6
|
|
||||||
pair_coeff * * ffield.reax 1 2 3 4
|
|
||||||
|
|
||||||
compute reax all pair reax
|
|
||||||
|
|
||||||
variable eb equal c_reax[1]
|
|
||||||
variable ea equal c_reax[2]
|
|
||||||
variable elp equal c_reax[3]
|
|
||||||
variable emol equal c_reax[4]
|
|
||||||
variable ev equal c_reax[5]
|
|
||||||
variable epen equal c_reax[6]
|
|
||||||
variable ecoa equal c_reax[7]
|
|
||||||
variable ehb equal c_reax[8]
|
|
||||||
variable et equal c_reax[9]
|
|
||||||
variable eco equal c_reax[10]
|
|
||||||
variable ew equal c_reax[11]
|
|
||||||
variable ep equal c_reax[12]
|
|
||||||
variable efi equal c_reax[13]
|
|
||||||
variable eqeq equal c_reax[14]
|
|
||||||
|
|
||||||
neighbor 2.5 bin
|
|
||||||
neigh_modify every 10 delay 0 check no
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
|
|
||||||
thermo 1
|
|
||||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
|
||||||
|
|
||||||
timestep 1.0
|
|
||||||
|
|
||||||
#dump 1 all atom 10 dump.reax.rdx
|
|
||||||
dump 1 all custom 1 dump.reax.rdx id type q xs ys zs
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 2.21676 Mbytes
|
|
||||||
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
|
||||||
0 0 -2047.6193 -2047.6193 1411.6115 -3290.6584 -45.555509 38.801279 0 64.431331 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57917 0 177.96195
|
|
||||||
1 0.17729257 -2047.6351 -2047.6245 1302.8598 -3290.4955 -45.636967 38.789181 0 64.424892 0 -49.375516 0 -12.04864 -10.816863 1332.1526 -252.58938 0 177.96112
|
|
||||||
2 0.61943411 -2047.6752 -2047.6383 1021.8468 -3290.0429 -45.863414 38.754281 0 64.405628 0 -49.396435 0 -12.141947 -10.769089 1332.0375 -252.68399 0 178.02512
|
|
||||||
3 1.1359535 -2047.7292 -2047.6615 668.22012 -3289.3948 -46.188349 38.700785 0 64.374192 0 -49.426931 0 -12.271547 -10.698951 1331.8843 -252.79663 0 178.08872
|
|
||||||
4 1.5763627 -2047.7893 -2047.6954 329.5292 -3288.6685 -46.553602 38.635308 0 64.332347 0 -49.462048 0 -12.409557 -10.617427 1331.7273 -252.93214 0 178.15899
|
|
||||||
5 1.8972502 -2047.7352 -2047.6221 52.254945 -3287.9703 -46.905822 38.565966 0 64.283217 0 -49.496945 0 -12.531215 -10.535327 1331.5878 -253.02457 0 178.29196
|
|
||||||
6 2.1428043 -2047.7867 -2047.6589 -150.27778 -3287.3774 -47.205572 38.501034 0 64.230854 0 -49.527561 0 -12.618827 -10.461575 1331.4716 -253.12871 0 178.32949
|
|
||||||
7 2.3931301 -2047.8411 -2047.6984 -279.56888 -3286.9394 -47.428766 38.447638 0 64.179608 0 -49.550828 0 -12.662327 -10.402552 1331.3774 -253.19307 0 178.33125
|
|
||||||
8 2.7163824 -2047.7765 -2047.6145 -341.77191 -3286.6841 -47.564114 38.410694 0 64.133562 0 -49.564645 0 -12.658017 -10.362104 1331.3036 -253.15871 0 178.36736
|
|
||||||
9 3.1373572 -2047.8482 -2047.6612 -345.75021 -3286.6236 -47.609801 38.392337 0 64.096348 0 -49.567835 0 -12.607134 -10.341756 1331.2528 -253.21491 0 178.37536
|
|
||||||
10 3.6258172 -2047.9367 -2047.7206 -299.3677 -3286.7584 -47.5708 38.391799 0 64.070905 0 -49.560094 0 -12.51448 -10.341008 1331.2332 -253.20696 0 178.3191
|
|
||||||
11 4.0774819 -2047.9388 -2047.6957 -152.67834 -3287.0738 -47.45798 38.405762 0 64.061833 0 -49.542022 0 -12.387756 -10.444213 1331.253 -252.96545 0 178.2118
|
|
||||||
12 4.4059883 -2048.0651 -2047.8025 -19.83339 -3287.3785 -47.299275 38.429479 0 64.069944 0 -49.51478 0 -12.231965 -10.541991 1331.1623 -252.9065 0 178.14616
|
|
||||||
13 4.5696709 -2048.1163 -2047.8438 89.031131 -3287.5907 -47.120628 38.456875 0 64.093723 0 -49.48086 0 -12.061365 -10.590477 1330.9268 -252.7704 0 178.02071
|
|
||||||
14 4.5292629 -2048.1509 -2047.8809 184.99361 -3287.7342 -46.945908 38.481855 0 64.133676 0 -49.443844 0 -11.894586 -10.630355 1330.6213 -252.58485 0 177.84597
|
|
||||||
15 4.3080728 -2048.0187 -2047.7618 259.08141 -3287.8584 -46.79998 38.499221 0 64.190345 0 -49.408019 0 -11.75291 -10.654408 1330.3442 -252.24881 0 177.67006
|
|
||||||
16 4.0054984 -2047.9866 -2047.7478 295.1452 -3288.0045 -46.706741 38.505347 0 64.264076 0 -49.377843 0 -11.656714 -10.645964 1330.1788 -252.10538 0 177.56229
|
|
||||||
17 3.7365454 -2048.023 -2047.8002 308.28727 -3288.1892 -46.685034 38.498597 0 64.355208 0 -49.357284 0 -11.619855 -10.67973 1330.1723 -251.94333 0 177.42537
|
|
||||||
18 3.5553598 -2048.0383 -2047.8263 262.77689 -3288.3259 -46.749698 38.479152 0 64.463687 0 -49.349 0 -11.649122 -10.663445 1330.2579 -251.80554 0 177.30362
|
|
||||||
19 3.4492979 -2048.0654 -2047.8598 175.19312 -3288.3269 -46.902897 38.448826 0 64.589134 0 -49.353904 0 -11.74029 -10.637384 1330.3505 -251.75396 0 177.26146
|
|
||||||
20 3.4854377 -2048.066 -2047.8582 475.16845 -3288.1127 -47.135109 38.410455 0 64.729982 0 -49.370838 0 -11.882918 -10.574723 1330.3482 -251.72077 0 177.24238
|
|
||||||
21 3.6644743 -2048.0339 -2047.8154 322.43945 -3287.4815 -47.439791 38.338957 0 64.842336 0 -49.391187 0 -12.037419 -10.466406 1330.0588 -251.68721 0 177.22946
|
|
||||||
22 3.7684691 -2047.9822 -2047.7575 -6.4225926 -3286.5042 -47.785354 38.23892 0 64.931012 0 -49.412517 0 -12.18909 -10.349541 1329.517 -251.64384 0 177.21539
|
|
||||||
23 3.6581662 -2047.8835 -2047.6654 -366.17001 -3285.4261 -48.131073 38.126581 0 65.022116 0 -49.434818 0 -12.338703 -10.204547 1328.9001 -251.59067 0 177.19368
|
|
||||||
24 3.3424229 -2047.8405 -2047.6413 -634.89161 -3284.5564 -48.439646 38.02081 0 65.137469 0 -49.458852 0 -12.489944 -10.132405 1328.4467 -251.53413 0 177.16585
|
|
||||||
25 2.9320147 -2047.7876 -2047.6128 -806.23487 -3284.0314 -48.692929 37.939159 0 65.294101 0 -49.484737 0 -12.641981 -10.06839 1328.2377 -251.45345 0 177.11436
|
|
||||||
26 2.5498383 -2047.7333 -2047.5813 -856.30568 -3283.8979 -48.882631 37.893307 0 65.497388 0 -49.511409 0 -12.78991 -10.016311 1328.2835 -251.45234 0 177.14302
|
|
||||||
27 2.2896564 -2047.6894 -2047.5529 -792.15035 -3284.1089 -49.006436 37.886438 0 65.73897 0 -49.536216 0 -12.923848 -9.9792782 1328.5226 -251.52391 0 177.24116
|
|
||||||
28 2.1953279 -2047.7602 -2047.6293 -649.34235 -3284.5477 -49.064843 37.913247 0 65.998645 0 -49.55526 0 -13.030316 -9.9596855 1328.8432 -251.58997 0 177.23246
|
|
||||||
29 2.2746812 -2047.7191 -2047.5835 -480.5386 -3285.0694 -49.059624 37.962277 0 66.248359 0 -49.564229 0 -13.094927 -9.9590662 1329.1204 -251.59207 0 177.28922
|
|
||||||
30 2.5137626 -2047.6832 -2047.5333 -338.78448 -3285.5463 -48.993796 38.019695 0 66.458461 0 -49.559587 0 -13.105556 -9.9777667 1329.255 -251.57907 0 177.34571
|
|
||||||
31 2.8705252 -2047.7918 -2047.6207 -261.4326 -3285.905 -48.87173 38.073096 0 66.605317 0 -49.539679 0 -13.055347 -10.014584 1329.2051 -251.52496 0 177.23603
|
|
||||||
32 3.2635131 -2047.7823 -2047.5877 -239.85838 -3286.144 -48.698989 38.114232 0 66.67803 0 -49.505443 0 -12.944463 -10.100635 1328.9976 -251.29263 0 177.11402
|
|
||||||
33 3.5790915 -2047.919 -2047.7057 -272.81371 -3286.2675 -48.486653 38.140456 0 66.681928 0 -49.460524 0 -12.779189 -10.214915 1328.661 -250.91112 0 176.71745
|
|
||||||
34 3.7157859 -2047.8509 -2047.6294 -366.24634 -3286.3002 -48.249737 38.154448 0 66.636284 0 -49.41103 0 -12.572509 -10.300515 1328.2382 -250.45877 0 176.41292
|
|
||||||
35 3.6401724 -2047.9476 -2047.7306 -462.29763 -3286.3612 -48.000983 38.162509 0 66.567443 0 -49.364907 0 -12.344936 -10.377699 1327.8584 -250.05056 0 175.96424
|
|
||||||
36 3.4154586 -2047.8414 -2047.6378 -506.67101 -3286.5886 -47.754199 38.172106 0 66.502916 0 -49.330405 0 -12.121629 -10.440348 1327.6678 -249.70257 0 175.75356
|
|
||||||
37 3.1648925 -2047.9481 -2047.7594 -462.33322 -3287.0652 -47.526179 38.189107 0 66.463757 0 -49.314208 0 -11.926014 -10.513399 1327.7612 -249.57666 0 175.55953
|
|
||||||
38 2.999693 -2047.8782 -2047.6993 -339.366 -3287.7646 -47.336728 38.215402 0 66.459891 0 -49.319815 0 -11.777148 -10.552379 1328.134 -249.54474 0 175.60793
|
|
||||||
39 2.9638638 -2047.9555 -2047.7788 -159.8588 -3288.5819 -47.203458 38.247999 0 66.488681 0 -49.346668 0 -11.685525 -10.572352 1328.711 -249.73922 0 175.72588
|
|
||||||
40 3.0282685 -2047.891 -2047.7104 30.336594 -3289.3528 -47.139173 38.279831 0 66.53636 0 -49.390316 0 -11.653427 -10.563935 1329.3595 -250.00754 0 176.0405
|
|
||||||
41 3.1316157 -2047.966 -2047.7793 185.76175 -3289.9063 -47.148769 38.302051 0 66.582153 0 -49.443584 0 -11.675677 -10.5402 1329.9335 -250.49665 0 176.42744
|
|
||||||
42 3.2200391 -2047.8987 -2047.7067 267.78306 -3290.1078 -47.228237 38.306942 0 66.604604 0 -49.498297 0 -11.742793 -10.506057 1330.3082 -250.80732 0 176.77199
|
|
||||||
43 3.2603167 -2047.9772 -2047.7828 248.89514 -3289.8951 -47.364766 38.29047 0 66.588416 0 -49.546987 0 -11.844256 -10.467422 1330.412 -251.24021 0 177.09073
|
|
||||||
44 3.2199017 -2047.8506 -2047.6587 110.3257 -3289.2994 -47.537875 38.253998 0 66.529827 0 -49.584198 0 -11.971713 -10.380021 1330.2453 -251.43013 0 177.32356
|
|
||||||
45 3.0619734 -2047.8547 -2047.6722 -136.38229 -3288.4791 -47.719419 38.204799 0 66.439217 0 -49.607162 0 -12.117604 -10.288427 1329.917 -251.59234 0 177.38832
|
|
||||||
46 2.8063562 -2047.7324 -2047.5651 -401.33261 -3287.7047 -47.875914 38.1548 0 66.335706 0 -49.615969 0 -12.280201 -10.218262 1329.6327 -251.61481 0 177.45426
|
|
||||||
47 2.5140356 -2047.7803 -2047.6305 -614.67224 -3287.1803 -47.981301 38.118597 0 66.237922 0 -49.612786 0 -12.453199 -10.213521 1329.5324 -251.60413 0 177.37592
|
|
||||||
48 2.2367481 -2047.7358 -2047.6025 -757.57038 -3286.955 -48.021555 38.110214 0 66.16373 0 -49.600718 0 -12.623438 -10.225255 1329.6121 -251.56506 0 177.36915
|
|
||||||
49 2.041479 -2047.6985 -2047.5768 -793.66653 -3287.0103 -47.986996 38.139067 0 66.122819 0 -49.58293 0 -12.77354 -10.254916 1329.811 -251.40199 0 177.23938
|
|
||||||
50 1.9909741 -2047.6767 -2047.558 -711.0059 -3287.2859 -47.870332 38.206887 0 66.114307 0 -49.561739 0 -12.88419 -10.302905 1330.0428 -251.40886 0 177.27323
|
|
||||||
51 2.0753438 -2047.6523 -2047.5286 -519.0659 -3287.7104 -47.667065 38.306663 0 66.127013 0 -49.538213 0 -12.937431 -10.368198 1330.2339 -251.52519 0 177.42666
|
|
||||||
52 2.1888895 -2047.7509 -2047.6204 -244.326 -3288.2254 -47.379502 38.424005 0 66.141153 0 -49.512409 0 -12.920435 -10.447817 1330.3529 -251.75808 0 177.57475
|
|
||||||
53 2.1985535 -2047.7359 -2047.6048 82.46493 -3288.7964 -47.022454 38.540573 0 66.132021 0 -49.484195 0 -12.829283 -10.536326 1330.4209 -251.87569 0 177.71493
|
|
||||||
54 2.0482615 -2047.7193 -2047.5972 431.56152 -3289.4009 -46.627524 38.63823 0 66.075701 0 -49.454205 0 -12.67156 -10.625721 1330.4921 -252.02296 0 177.87758
|
|
||||||
55 1.8981294 -2047.7216 -2047.6084 264.22498 -3290.0167 -46.241953 38.70287 0 65.95608 0 -49.424474 0 -12.467678 -10.705843 1330.6221 -252.13237 0 177.98632
|
|
||||||
56 1.8184602 -2047.7486 -2047.6402 647.6024 -3290.793 -45.897967 38.76022 0 65.818825 0 -49.406506 0 -12.280617 -10.768739 1330.9975 -252.33899 0 178.16065
|
|
||||||
57 1.8375171 -2047.8239 -2047.7143 974.19507 -3291.5734 -45.654424 38.8027 0 65.661285 0 -49.403355 0 -12.140626 -10.80466 1331.5525 -252.71345 0 178.44959
|
|
||||||
58 2.0619167 -2047.7443 -2047.6214 1141.4638 -3292.155 -45.559075 38.823968 0 65.479062 0 -49.415742 0 -12.067764 -10.807349 1332.1523 -252.87824 0 178.68343
|
|
||||||
59 2.491011 -2047.8459 -2047.6974 1100.4717 -3292.3483 -45.632858 38.819861 0 65.267782 0 -49.441542 0 -12.065671 -10.776125 1332.6386 -253.19647 0 178.88883
|
|
||||||
60 3.0218387 -2047.8023 -2047.6221 885.14837 -3292.0396 -45.863086 38.789338 0 65.025617 0 -49.476197 0 -12.121867 -10.716178 1332.8811 -253.48777 0 179.20626
|
|
||||||
61 3.5161409 -2047.9077 -2047.6981 569.87371 -3291.2191 -46.209889 38.735187 0 64.755495 0 -49.513989 0 -12.21484 -10.636903 1332.8127 -253.79563 0 179.37923
|
|
||||||
62 3.8551967 -2047.8533 -2047.6234 221.83559 -3289.9812 -46.6204 38.664151 0 64.4663 0 -49.549588 0 -12.323532 -10.549157 1332.4468 -254.04704 0 179.6404
|
|
||||||
63 3.969202 -2047.9294 -2047.6928 -114.65266 -3288.4988 -47.042415 38.586152 0 64.172045 0 -49.579068 0 -12.433308 -10.462933 1331.8713 -254.29573 0 179.75335
|
|
||||||
64 3.8725443 -2047.8511 -2047.6202 -407.91586 -3286.9903 -47.432296 38.512738 0 63.889333 0 -49.60021 0 -12.536943 -10.386089 1331.2258 -254.36295 0 179.82988
|
|
||||||
65 3.6778717 -2047.9141 -2047.6948 -633.55766 -3285.6754 -47.757612 38.455001 0 63.633986 0 -49.612211 0 -12.631728 -10.32412 1330.6616 -254.56434 0 179.90077
|
|
||||||
66 3.5381635 -2047.8363 -2047.6254 -769.36047 -3284.7314 -47.996593 38.421432 0 63.418348 0 -49.615167 0 -12.715509 -10.280419 1330.3022 -254.62752 0 179.9883
|
|
||||||
67 3.5435881 -2047.9253 -2047.714 -806.13068 -3284.2528 -48.137126 38.416068 0 63.249463 0 -49.609505 0 -12.7834 -10.256664 1330.209 -254.68782 0 179.92752
|
|
||||||
68 3.6196623 -2047.9443 -2047.7285 -677.92385 -3284.2362 -48.17559 38.437561 0 63.132312 0 -49.595623 0 -12.826804 -10.356944 1330.3687 -254.53024 0 179.83857
|
|
||||||
69 3.6930058 -2048.0947 -2047.8746 -541.29535 -3284.4018 -48.129689 38.479947 0 63.060994 0 -49.573374 0 -12.827407 -10.432156 1330.518 -254.54815 0 179.75888
|
|
||||||
70 3.7978262 -2048.011 -2047.7846 -398.03835 -3284.608 -48.012566 38.532982 0 63.022244 0 -49.543287 0 -12.778329 -10.464772 1330.5391 -254.32484 0 179.62647
|
|
||||||
71 3.9049821 -2048.0816 -2047.8488 -255.77523 -3284.8125 -47.838119 38.584921 0 63.003598 0 -49.506582 0 -12.675929 -10.509738 1330.4258 -254.17081 0 179.41775
|
|
||||||
72 3.9503233 -2048.0102 -2047.7747 -132.79647 -3285.028 -47.624717 38.624864 0 62.99425 0 -49.465536 0 -12.525709 -10.551349 1330.2378 -253.90761 0 179.23577
|
|
||||||
73 3.8982748 -2048.0032 -2047.7708 -44.325756 -3285.31 -47.394039 38.644829 0 62.988146 0 -49.423629 0 -12.341526 -10.553364 1330.0799 -253.67153 0 178.97796
|
|
||||||
74 3.7933986 -2048.0378 -2047.8117 31.904217 -3285.7498 -47.167665 38.641193 0 62.986417 0 -49.385397 0 -12.141849 -10.579722 1330.0858 -253.33758 0 178.61084
|
|
||||||
75 3.7314315 -2047.9104 -2047.688 98.594 -3286.3824 -46.968769 38.614932 0 62.996306 0 -49.355843 0 -11.951856 -10.592807 1330.3254 -252.96171 0 178.36638
|
|
||||||
76 3.7377793 -2048.0027 -2047.7799 188.23802 -3287.1675 -46.819484 38.57132 0 63.030317 0 -49.339493 0 -11.793827 -10.641562 1330.7882 -252.72211 0 178.09146
|
|
||||||
77 3.7586551 -2047.9569 -2047.7328 241.61191 -3287.9092 -46.743553 38.518687 0 63.102985 0 -49.339044 0 -11.682774 -10.64531 1331.3039 -252.41247 0 177.84998
|
|
||||||
78 3.7787566 -2047.9821 -2047.7568 258.25252 -3288.4589 -46.752001 38.465602 0 63.223888 0 -49.354844 0 -11.628931 -10.602746 1331.7318 -252.40341 0 177.79737
|
|
||||||
79 3.7949437 -2048.0074 -2047.7811 266.35348 -3288.7502 -46.841249 38.418669 0 63.394683 0 -49.384407 0 -11.635872 -10.562349 1331.9993 -252.39336 0 177.74739
|
|
||||||
80 3.7467427 -2047.9462 -2047.7229 225.47962 -3288.7606 -46.997709 38.381051 0 63.608793 0 -49.422504 0 -11.700043 -10.431202 1332.0713 -252.49254 0 177.79726
|
|
||||||
81 3.5749391 -2047.9376 -2047.7245 397.10221 -3288.6473 -47.191948 38.351879 0 63.849007 0 -49.462597 0 -11.815328 -10.358351 1332.0874 -252.64052 0 177.89019
|
|
||||||
82 3.3005858 -2047.8072 -2047.6104 371.82332 -3288.4052 -47.404754 38.316556 0 64.072501 0 -49.495217 0 -11.958963 -10.303741 1332.0402 -252.75561 0 178.08699
|
|
||||||
83 3.00685 -2047.7858 -2047.6065 554.36777 -3288.0688 -47.614613 38.274048 0 64.258389 0 -49.515085 0 -12.116246 -10.255566 1331.9409 -252.64573 0 177.95693
|
|
||||||
84 2.7814293 -2047.7659 -2047.6001 377.10491 -3287.5649 -47.809819 38.209321 0 64.370995 0 -49.515964 0 -12.257814 -10.21733 1331.7083 -252.33868 0 177.64992
|
|
||||||
85 2.6237727 -2047.744 -2047.5875 205.8225 -3286.952 -47.973334 38.131931 0 64.419988 0 -49.499068 0 -12.373924 -10.192152 1331.3595 -251.8514 0 177.18647
|
|
||||||
86 2.5162531 -2047.7232 -2047.5732 -97.79976 -3286.2825 -48.093853 38.051473 0 64.423119 0 -49.467754 0 -12.453925 -10.181067 1330.9043 -251.25564 0 176.63261
|
|
||||||
87 2.438659 -2047.6925 -2047.5472 -377.43146 -3285.6731 -48.161976 37.986938 0 64.416287 0 -49.429178 0 -12.496499 -10.18388 1330.4084 -250.61954 0 176.06005
|
|
||||||
88 2.4253045 -2047.7594 -2047.6148 -560.63873 -3285.2537 -48.172484 37.955847 0 64.433812 0 -49.391358 0 -12.503053 -10.199111 1329.957 -250.13311 0 175.54677
|
|
||||||
89 2.5131483 -2047.7368 -2047.587 -594.36125 -3285.1387 -48.123167 37.968582 0 64.49941 0 -49.361182 0 -12.476024 -10.224336 1329.639 -249.75309 0 175.23267
|
|
||||||
90 2.6678279 -2047.73 -2047.571 -443.01207 -3285.3945 -48.014399 38.024282 0 64.621004 0 -49.342673 0 -12.417475 -10.291001 1329.5228 -249.44266 0 175.00454
|
|
||||||
91 2.7829303 -2047.8153 -2047.6494 -185.84175 -3285.9582 -47.855269 38.110388 0 64.787888 0 -49.336089 0 -12.327323 -10.326664 1329.5818 -249.45431 0 174.96246
|
|
||||||
92 2.7474533 -2047.7576 -2047.5938 125.24779 -3286.765 -47.658197 38.205824 0 64.972581 0 -49.338799 0 -12.207685 -10.344488 1329.8127 -249.46001 0 175.02546
|
|
||||||
93 2.5760387 -2047.7183 -2047.5647 360.75263 -3287.7263 -47.44309 38.287039 0 65.135759 0 -49.346624 0 -12.063299 -10.392454 1330.2017 -249.62368 0 175.25258
|
|
||||||
94 2.3495578 -2047.8453 -2047.7052 643.22508 -3288.6903 -47.238388 38.340263 0 65.249195 0 -49.356564 0 -11.905609 -10.470861 1330.6654 -249.71872 0 175.28031
|
|
||||||
95 2.1549105 -2047.8079 -2047.6794 768.40446 -3289.386 -47.080039 38.353077 0 65.286179 0 -49.365418 0 -11.742286 -10.490704 1331.0014 -249.68309 0 175.29902
|
|
||||||
96 2.0852557 -2047.7863 -2047.6619 758.26302 -3289.6912 -46.989293 38.322588 0 65.241408 0 -49.372205 0 -11.588329 -10.519428 1331.1237 -249.62256 0 175.30908
|
|
||||||
97 2.1514528 -2047.8847 -2047.7564 599.9129 -3289.537 -46.977191 38.256185 0 65.13318 0 -49.378038 0 -11.461659 -10.528962 1330.9686 -249.52307 0 175.16331
|
|
||||||
98 2.3137715 -2047.8632 -2047.7252 339.3287 -3288.9826 -47.040482 38.1696 0 64.998693 0 -49.385742 0 -11.383585 -10.51446 1330.5698 -249.44332 0 175.14886
|
|
||||||
99 2.5238613 -2047.9039 -2047.7534 45.38466 -3288.1876 -47.166007 38.083372 0 64.882885 0 -49.398728 0 -11.373776 -10.473963 1330.0404 -249.3169 0 175.00647
|
|
||||||
100 2.767748 -2047.8632 -2047.6981 -203.1842 -3287.3672 -47.334883 38.017687 0 64.825454 0 -49.419582 0 -11.445973 -10.427316 1329.5397 -249.29485 0 175.0438
|
|
||||||
Loop time of 0.398233 on 1 procs for 100 steps with 21 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.391123 (98.2146)
|
|
||||||
Neigh time (%) = 0.000715971 (0.179787)
|
|
||||||
Comm time (%) = 0.000524521 (0.131712)
|
|
||||||
Outpt time (%) = 0.00567675 (1.42548)
|
|
||||||
Other time (%) = 0.000192881 (0.0484341)
|
|
||||||
|
|
||||||
Nlocal: 21 ave 21 max 21 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 546 ave 546 max 546 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 1110 ave 1110 max 1110 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1110
|
|
||||||
Ave neighs/atom = 52.8571
|
|
||||||
Neighbor list builds = 10
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,170 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# REAX potential for RDX system
|
|
||||||
# this run is equivalent to GRASP testreax
|
|
||||||
|
|
||||||
units real
|
|
||||||
|
|
||||||
atom_style charge
|
|
||||||
read_data data.rdx
|
|
||||||
orthogonal box = (35 35 35) to (48 48 48)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
21 atoms
|
|
||||||
|
|
||||||
# reax args: hbcut hbnewflag tripflag precision
|
|
||||||
|
|
||||||
pair_style reax 10.0 0 1 1.0e-6
|
|
||||||
pair_coeff * * ffield.reax 1 2 3 4
|
|
||||||
|
|
||||||
compute reax all pair reax
|
|
||||||
|
|
||||||
variable eb equal c_reax[1]
|
|
||||||
variable ea equal c_reax[2]
|
|
||||||
variable elp equal c_reax[3]
|
|
||||||
variable emol equal c_reax[4]
|
|
||||||
variable ev equal c_reax[5]
|
|
||||||
variable epen equal c_reax[6]
|
|
||||||
variable ecoa equal c_reax[7]
|
|
||||||
variable ehb equal c_reax[8]
|
|
||||||
variable et equal c_reax[9]
|
|
||||||
variable eco equal c_reax[10]
|
|
||||||
variable ew equal c_reax[11]
|
|
||||||
variable ep equal c_reax[12]
|
|
||||||
variable efi equal c_reax[13]
|
|
||||||
variable eqeq equal c_reax[14]
|
|
||||||
|
|
||||||
neighbor 2.5 bin
|
|
||||||
neigh_modify every 10 delay 0 check no
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
|
|
||||||
thermo 1
|
|
||||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
|
||||||
|
|
||||||
timestep 1.0
|
|
||||||
|
|
||||||
#dump 1 all atom 10 dump.reax.rdx
|
|
||||||
dump 1 all custom 1 dump.reax.rdx id type q xs ys zs
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 2.43838 Mbytes
|
|
||||||
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
|
||||||
0 0 -2047.6191 -2047.6191 1411.6115 -3290.6584 -45.555509 38.801279 0 64.431331 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57915 0 177.9621
|
|
||||||
1 0.17729259 -2047.6352 -2047.6246 1302.8596 -3290.4955 -45.636967 38.789181 0 64.424892 0 -49.375516 0 -12.04864 -10.816863 1332.1526 -252.5894 0 177.96103
|
|
||||||
2 0.61943409 -2047.6752 -2047.6383 1021.8468 -3290.0429 -45.863414 38.754281 0 64.405628 0 -49.396435 0 -12.141947 -10.769089 1332.0375 -252.68399 0 178.02512
|
|
||||||
3 1.1359535 -2047.7292 -2047.6615 668.22019 -3289.3948 -46.188349 38.700785 0 64.374192 0 -49.426931 0 -12.271547 -10.698951 1331.8843 -252.79663 0 178.08872
|
|
||||||
4 1.5763627 -2047.7893 -2047.6954 329.52932 -3288.6685 -46.553602 38.635308 0 64.332347 0 -49.462048 0 -12.409557 -10.617427 1331.7273 -252.93214 0 178.15898
|
|
||||||
5 1.8972502 -2047.7352 -2047.6221 52.255014 -3287.9703 -46.905822 38.565966 0 64.283217 0 -49.496945 0 -12.531215 -10.535327 1331.5878 -253.02457 0 178.29196
|
|
||||||
6 2.1428044 -2047.7867 -2047.6589 -150.27775 -3287.3774 -47.205572 38.501034 0 64.230854 0 -49.527561 0 -12.618827 -10.461575 1331.4716 -253.12871 0 178.32949
|
|
||||||
7 2.3931301 -2047.8411 -2047.6984 -279.56892 -3286.9394 -47.428766 38.447638 0 64.179608 0 -49.550828 0 -12.662327 -10.402552 1331.3774 -253.19307 0 178.33125
|
|
||||||
8 2.7163825 -2047.7765 -2047.6145 -341.77195 -3286.6841 -47.564114 38.410694 0 64.133562 0 -49.564645 0 -12.658017 -10.362104 1331.3036 -253.15871 0 178.36735
|
|
||||||
9 3.1373573 -2047.8482 -2047.6612 -345.7503 -3286.6236 -47.609801 38.392337 0 64.096348 0 -49.567835 0 -12.607134 -10.341756 1331.2528 -253.21491 0 178.37536
|
|
||||||
10 3.6258172 -2047.9367 -2047.7206 -299.36779 -3286.7584 -47.5708 38.391799 0 64.070905 0 -49.560094 0 -12.51448 -10.341008 1331.2332 -253.20696 0 178.3191
|
|
||||||
11 4.0774819 -2047.9388 -2047.6957 -152.6784 -3287.0738 -47.45798 38.405762 0 64.061833 0 -49.542022 0 -12.387756 -10.444213 1331.253 -252.96545 0 178.2118
|
|
||||||
12 4.4059882 -2048.0651 -2047.8025 -19.833359 -3287.3785 -47.299275 38.429479 0 64.069944 0 -49.51478 0 -12.231965 -10.541991 1331.1623 -252.9065 0 178.14616
|
|
||||||
13 4.5696707 -2048.1163 -2047.8438 89.031246 -3287.5907 -47.120628 38.456875 0 64.093723 0 -49.48086 0 -12.061365 -10.590477 1330.9268 -252.7704 0 178.02071
|
|
||||||
14 4.5292628 -2048.1509 -2047.8809 184.99379 -3287.7342 -46.945908 38.481855 0 64.133676 0 -49.443844 0 -11.894586 -10.630355 1330.6213 -252.58485 0 177.84597
|
|
||||||
15 4.3080728 -2048.0187 -2047.7618 259.08159 -3287.8584 -46.79998 38.499221 0 64.190345 0 -49.408019 0 -11.75291 -10.654408 1330.3442 -252.24881 0 177.67006
|
|
||||||
16 4.0054984 -2047.9866 -2047.7478 295.14534 -3288.0045 -46.706741 38.505347 0 64.264076 0 -49.377843 0 -11.656714 -10.645964 1330.1788 -252.10538 0 177.56229
|
|
||||||
17 3.7365454 -2048.023 -2047.8002 308.28732 -3288.1892 -46.685034 38.498596 0 64.355208 0 -49.357284 0 -11.619855 -10.67973 1330.1723 -251.94333 0 177.42537
|
|
||||||
18 3.5553597 -2048.0383 -2047.8263 262.77683 -3288.3259 -46.749698 38.479152 0 64.463687 0 -49.349 0 -11.649121 -10.663445 1330.2579 -251.80554 0 177.30362
|
|
||||||
19 3.4492979 -2048.0654 -2047.8598 175.19297 -3288.3269 -46.902897 38.448826 0 64.589134 0 -49.353904 0 -11.74029 -10.637384 1330.3505 -251.75396 0 177.26146
|
|
||||||
20 3.4854376 -2048.066 -2047.8582 475.16825 -3288.1127 -47.135109 38.410455 0 64.729981 0 -49.370838 0 -11.882918 -10.574723 1330.3482 -251.72077 0 177.24238
|
|
||||||
21 3.6644742 -2048.0339 -2047.8154 322.43925 -3287.4815 -47.439791 38.338957 0 64.842336 0 -49.391187 0 -12.037419 -10.466406 1330.0588 -251.68721 0 177.22946
|
|
||||||
22 3.7684689 -2047.9822 -2047.7575 -6.4227685 -3286.5042 -47.785354 38.23892 0 64.931012 0 -49.412517 0 -12.18909 -10.349541 1329.517 -251.64384 0 177.21539
|
|
||||||
23 3.6581659 -2047.8835 -2047.6654 -366.17008 -3285.4261 -48.131073 38.126581 0 65.022116 0 -49.434818 0 -12.338703 -10.204547 1328.9001 -251.59067 0 177.19368
|
|
||||||
24 3.3424227 -2047.8405 -2047.6413 -634.89159 -3284.5564 -48.439646 38.02081 0 65.137469 0 -49.458852 0 -12.489944 -10.132405 1328.4467 -251.53413 0 177.16585
|
|
||||||
25 2.9320147 -2047.7876 -2047.6128 -806.23479 -3284.0314 -48.692929 37.939159 0 65.294101 0 -49.484737 0 -12.641981 -10.06839 1328.2377 -251.45345 0 177.11436
|
|
||||||
26 2.5498382 -2047.7333 -2047.5813 -856.30557 -3283.8979 -48.882631 37.893307 0 65.497388 0 -49.511409 0 -12.78991 -10.016311 1328.2835 -251.45234 0 177.14302
|
|
||||||
27 2.2896564 -2047.6894 -2047.5529 -792.15027 -3284.1089 -49.006436 37.886438 0 65.73897 0 -49.536216 0 -12.923848 -9.9792782 1328.5226 -251.5239 0 177.24116
|
|
||||||
28 2.1953279 -2047.7602 -2047.6293 -649.34232 -3284.5477 -49.064843 37.913247 0 65.998645 0 -49.55526 0 -13.030316 -9.9596855 1328.8432 -251.58997 0 177.23246
|
|
||||||
29 2.2746812 -2047.7191 -2047.5835 -480.53863 -3285.0694 -49.059624 37.962277 0 66.248359 0 -49.564229 0 -13.094927 -9.9590662 1329.1204 -251.59207 0 177.28922
|
|
||||||
30 2.5137626 -2047.6832 -2047.5333 -338.78457 -3285.5463 -48.993796 38.019695 0 66.458461 0 -49.559587 0 -13.105556 -9.9777667 1329.255 -251.57907 0 177.34571
|
|
||||||
31 2.8705252 -2047.7918 -2047.6207 -261.43271 -3285.905 -48.87173 38.073096 0 66.605317 0 -49.539679 0 -13.055347 -10.014584 1329.2051 -251.52496 0 177.23603
|
|
||||||
32 3.263513 -2047.7823 -2047.5877 -239.85847 -3286.144 -48.698989 38.114232 0 66.67803 0 -49.505443 0 -12.944463 -10.100635 1328.9976 -251.29263 0 177.11402
|
|
||||||
33 3.5790914 -2047.919 -2047.7057 -272.81375 -3286.2675 -48.486653 38.140456 0 66.681928 0 -49.460524 0 -12.779188 -10.214915 1328.661 -250.91112 0 176.71745
|
|
||||||
34 3.7157858 -2047.8509 -2047.6294 -366.24629 -3286.3002 -48.249737 38.154448 0 66.636284 0 -49.41103 0 -12.572509 -10.300515 1328.2382 -250.45877 0 176.41292
|
|
||||||
35 3.6401723 -2047.9476 -2047.7306 -462.2975 -3286.3612 -48.000982 38.162509 0 66.567443 0 -49.364907 0 -12.344936 -10.377699 1327.8584 -250.05056 0 175.96424
|
|
||||||
36 3.4154586 -2047.8414 -2047.6378 -506.67084 -3286.5886 -47.754199 38.172106 0 66.502916 0 -49.330405 0 -12.121629 -10.440348 1327.6678 -249.70257 0 175.75356
|
|
||||||
37 3.1648925 -2047.9481 -2047.7594 -462.33305 -3287.0652 -47.526179 38.189107 0 66.463757 0 -49.314208 0 -11.926014 -10.513399 1327.7612 -249.57666 0 175.55953
|
|
||||||
38 2.999693 -2047.8782 -2047.6993 -339.36587 -3287.7646 -47.336728 38.215402 0 66.459891 0 -49.319815 0 -11.777148 -10.552379 1328.134 -249.54474 0 175.60793
|
|
||||||
39 2.9638638 -2047.9555 -2047.7788 -159.85872 -3288.5819 -47.203458 38.247999 0 66.488682 0 -49.346668 0 -11.685525 -10.572352 1328.711 -249.73922 0 175.72588
|
|
||||||
40 3.0282684 -2047.891 -2047.7104 30.336596 -3289.3528 -47.139173 38.279831 0 66.53636 0 -49.390316 0 -11.653427 -10.563935 1329.3595 -250.00754 0 176.0405
|
|
||||||
41 3.1316156 -2047.966 -2047.7793 185.76169 -3289.9063 -47.148769 38.302051 0 66.582153 0 -49.443584 0 -11.675677 -10.5402 1329.9335 -250.49665 0 176.42744
|
|
||||||
42 3.220039 -2047.8987 -2047.7067 267.78296 -3290.1078 -47.228237 38.306942 0 66.604604 0 -49.498297 0 -11.742793 -10.506057 1330.3082 -250.80732 0 176.77199
|
|
||||||
43 3.2603167 -2047.9772 -2047.7828 248.89503 -3289.8951 -47.364766 38.29047 0 66.588416 0 -49.546987 0 -11.844256 -10.467422 1330.412 -251.24021 0 177.09073
|
|
||||||
44 3.2199017 -2047.8506 -2047.6587 110.32559 -3289.2994 -47.537875 38.253998 0 66.529827 0 -49.584198 0 -11.971713 -10.380021 1330.2453 -251.43013 0 177.32356
|
|
||||||
45 3.0619735 -2047.8547 -2047.6722 -136.38215 -3288.4791 -47.719419 38.204799 0 66.439217 0 -49.607162 0 -12.117605 -10.288427 1329.917 -251.59234 0 177.38832
|
|
||||||
46 2.8063563 -2047.7324 -2047.5651 -401.33272 -3287.7047 -47.875914 38.1548 0 66.335706 0 -49.615969 0 -12.280201 -10.218262 1329.6327 -251.61481 0 177.45425
|
|
||||||
47 2.5140356 -2047.7803 -2047.6305 -614.67234 -3287.1803 -47.981301 38.118597 0 66.237922 0 -49.612786 0 -12.453199 -10.213521 1329.5324 -251.60413 0 177.37591
|
|
||||||
48 2.2367481 -2047.7358 -2047.6025 -757.57047 -3286.955 -48.021555 38.110214 0 66.16373 0 -49.600718 0 -12.623438 -10.225255 1329.6121 -251.56506 0 177.36915
|
|
||||||
49 2.041479 -2047.6985 -2047.5768 -793.6666 -3287.0103 -47.986997 38.139067 0 66.122819 0 -49.58293 0 -12.77354 -10.254916 1329.811 -251.40199 0 177.23938
|
|
||||||
50 1.9909741 -2047.6767 -2047.558 -711.00594 -3287.2859 -47.870332 38.206887 0 66.114307 0 -49.561739 0 -12.88419 -10.302905 1330.0428 -251.40886 0 177.27323
|
|
||||||
51 2.0753437 -2047.6523 -2047.5286 -519.06591 -3287.7104 -47.667065 38.306663 0 66.127013 0 -49.538213 0 -12.937431 -10.368198 1330.2339 -251.52519 0 177.42666
|
|
||||||
52 2.1888893 -2047.7509 -2047.6204 -244.32599 -3288.2254 -47.379502 38.424005 0 66.141153 0 -49.512409 0 -12.920435 -10.447817 1330.3529 -251.75808 0 177.57475
|
|
||||||
53 2.1985534 -2047.7359 -2047.6048 82.464963 -3288.7964 -47.022454 38.540573 0 66.132021 0 -49.484195 0 -12.829283 -10.536326 1330.4209 -251.87569 0 177.71493
|
|
||||||
54 2.0482615 -2047.7193 -2047.5972 431.56158 -3289.4009 -46.627524 38.63823 0 66.0757 0 -49.454205 0 -12.67156 -10.625721 1330.4921 -252.02296 0 177.87758
|
|
||||||
55 1.8981294 -2047.7216 -2047.6084 264.22506 -3290.0167 -46.241953 38.70287 0 65.95608 0 -49.424474 0 -12.467678 -10.705843 1330.6221 -252.13237 0 177.98632
|
|
||||||
56 1.8184602 -2047.7486 -2047.6402 647.6025 -3290.793 -45.897966 38.76022 0 65.818824 0 -49.406506 0 -12.280617 -10.768739 1330.9975 -252.33899 0 178.16065
|
|
||||||
57 1.837517 -2047.8239 -2047.7143 974.19518 -3291.5734 -45.654424 38.8027 0 65.661285 0 -49.403355 0 -12.140626 -10.80466 1331.5525 -252.71345 0 178.44959
|
|
||||||
58 2.0619166 -2047.7443 -2047.6214 1141.4639 -3292.155 -45.559075 38.823968 0 65.479061 0 -49.415742 0 -12.067763 -10.807349 1332.1523 -252.87824 0 178.68344
|
|
||||||
59 2.491011 -2047.8459 -2047.6974 1100.4717 -3292.3483 -45.632858 38.819861 0 65.267782 0 -49.441542 0 -12.06567 -10.776125 1332.6386 -253.19647 0 178.88883
|
|
||||||
60 3.0218388 -2047.8023 -2047.6221 885.1484 -3292.0396 -45.863086 38.789338 0 65.025617 0 -49.476197 0 -12.121867 -10.716178 1332.8811 -253.48777 0 179.20626
|
|
||||||
61 3.516141 -2047.9077 -2047.6981 569.87375 -3291.2191 -46.209889 38.735187 0 64.755495 0 -49.513989 0 -12.21484 -10.636903 1332.8127 -253.79563 0 179.37924
|
|
||||||
62 3.8551967 -2047.8533 -2047.6234 221.83563 -3289.9812 -46.6204 38.664151 0 64.4663 0 -49.549588 0 -12.323532 -10.549157 1332.4468 -254.04704 0 179.6404
|
|
||||||
63 3.969202 -2047.9294 -2047.6928 -114.65261 -3288.4988 -47.042415 38.586152 0 64.172045 0 -49.579068 0 -12.433308 -10.462933 1331.8713 -254.29573 0 179.75335
|
|
||||||
64 3.8725443 -2047.8511 -2047.6202 -407.91583 -3286.9903 -47.432296 38.512738 0 63.889332 0 -49.60021 0 -12.536943 -10.386089 1331.2258 -254.36295 0 179.82988
|
|
||||||
65 3.6778718 -2047.9141 -2047.6948 -633.55767 -3285.6754 -47.757613 38.455001 0 63.633986 0 -49.612211 0 -12.631728 -10.32412 1330.6616 -254.56434 0 179.90077
|
|
||||||
66 3.5381634 -2047.8363 -2047.6254 -769.36054 -3284.7314 -47.996593 38.421432 0 63.418348 0 -49.615167 0 -12.715509 -10.280419 1330.3022 -254.62752 0 179.9883
|
|
||||||
67 3.5435879 -2047.9253 -2047.714 -806.1308 -3284.2528 -48.137126 38.416068 0 63.249463 0 -49.609505 0 -12.7834 -10.256664 1330.209 -254.68782 0 179.92752
|
|
||||||
68 3.6196621 -2047.9443 -2047.7285 -677.92402 -3284.2362 -48.17559 38.437561 0 63.132312 0 -49.595623 0 -12.826804 -10.356944 1330.3687 -254.53024 0 179.83857
|
|
||||||
69 3.6930057 -2048.0947 -2047.8746 -541.29551 -3284.4018 -48.129689 38.479947 0 63.060994 0 -49.573374 0 -12.827407 -10.432156 1330.518 -254.54815 0 179.75888
|
|
||||||
70 3.7978261 -2048.011 -2047.7846 -398.03848 -3284.608 -48.012566 38.532982 0 63.022244 0 -49.543287 0 -12.778329 -10.464772 1330.5391 -254.32484 0 179.62647
|
|
||||||
71 3.9049819 -2048.0816 -2047.8488 -255.77531 -3284.8125 -47.838119 38.584921 0 63.003598 0 -49.506582 0 -12.675928 -10.509738 1330.4258 -254.17081 0 179.41775
|
|
||||||
72 3.9503231 -2048.0102 -2047.7747 -132.79648 -3285.028 -47.624717 38.624864 0 62.99425 0 -49.465536 0 -12.525709 -10.551349 1330.2378 -253.90761 0 179.23577
|
|
||||||
73 3.8982747 -2048.0032 -2047.7708 -44.32569 -3285.31 -47.394039 38.644829 0 62.988146 0 -49.423629 0 -12.341525 -10.553364 1330.0799 -253.67153 0 178.97796
|
|
||||||
74 3.7933987 -2048.0378 -2047.8117 31.904332 -3285.7498 -47.167665 38.641193 0 62.986417 0 -49.385397 0 -12.141849 -10.579722 1330.0858 -253.33758 0 178.61084
|
|
||||||
75 3.7314316 -2047.9104 -2047.688 98.59413 -3286.3824 -46.968769 38.614932 0 62.996306 0 -49.355843 0 -11.951856 -10.592807 1330.3254 -252.96171 0 178.36638
|
|
||||||
76 3.7377794 -2048.0027 -2047.7799 188.23812 -3287.1675 -46.819484 38.57132 0 63.030317 0 -49.339493 0 -11.793827 -10.641562 1330.7882 -252.72211 0 178.09146
|
|
||||||
77 3.7586551 -2047.9569 -2047.7328 241.61195 -3287.9092 -46.743553 38.518687 0 63.102985 0 -49.339044 0 -11.682774 -10.64531 1331.3039 -252.41247 0 177.84998
|
|
||||||
78 3.7787567 -2047.9821 -2047.7568 258.25244 -3288.4589 -46.752001 38.465602 0 63.223888 0 -49.354844 0 -11.628931 -10.602746 1331.7318 -252.40341 0 177.79737
|
|
||||||
79 3.7949438 -2048.0074 -2047.7811 266.35329 -3288.7502 -46.841249 38.418669 0 63.394683 0 -49.384407 0 -11.635871 -10.562349 1331.9993 -252.39336 0 177.74739
|
|
||||||
80 3.7467427 -2047.9462 -2047.7229 225.47946 -3288.7606 -46.997709 38.381051 0 63.608793 0 -49.422504 0 -11.700043 -10.431202 1332.0713 -252.49254 0 177.79726
|
|
||||||
81 3.574939 -2047.9376 -2047.7245 397.10207 -3288.6473 -47.191948 38.351879 0 63.849007 0 -49.462597 0 -11.815328 -10.358351 1332.0874 -252.64052 0 177.89019
|
|
||||||
82 3.3005856 -2047.8072 -2047.6104 371.82326 -3288.4052 -47.404754 38.316556 0 64.072502 0 -49.495217 0 -11.958963 -10.303741 1332.0402 -252.75561 0 178.08699
|
|
||||||
83 3.0068499 -2047.7858 -2047.6065 554.36779 -3288.0688 -47.614613 38.274048 0 64.258389 0 -49.515085 0 -12.116247 -10.255566 1331.9409 -252.64573 0 177.95693
|
|
||||||
84 2.7814292 -2047.7659 -2047.6001 377.10503 -3287.5649 -47.809819 38.209321 0 64.370995 0 -49.515964 0 -12.257814 -10.21733 1331.7083 -252.33868 0 177.64992
|
|
||||||
85 2.6237725 -2047.744 -2047.5875 205.82268 -3286.952 -47.973334 38.131931 0 64.419989 0 -49.499067 0 -12.373924 -10.192152 1331.3595 -251.85139 0 177.18647
|
|
||||||
86 2.5162529 -2047.7232 -2047.5732 -97.799561 -3286.2825 -48.093852 38.051473 0 64.423119 0 -49.467754 0 -12.453925 -10.181067 1330.9043 -251.25564 0 176.63261
|
|
||||||
87 2.4386589 -2047.6925 -2047.5472 -377.43129 -3285.6731 -48.161976 37.986938 0 64.416287 0 -49.429178 0 -12.496499 -10.18388 1330.4084 -250.61954 0 176.06005
|
|
||||||
88 2.4253044 -2047.7594 -2047.6148 -560.63864 -3285.2537 -48.172484 37.955847 0 64.433812 0 -49.391358 0 -12.503053 -10.199111 1329.957 -250.13311 0 175.54677
|
|
||||||
89 2.5131483 -2047.7368 -2047.587 -594.36124 -3285.1387 -48.123167 37.968582 0 64.49941 0 -49.361182 0 -12.476024 -10.224337 1329.639 -249.75309 0 175.23267
|
|
||||||
90 2.6678279 -2047.73 -2047.571 -443.01215 -3285.3945 -48.014399 38.024282 0 64.621004 0 -49.342673 0 -12.417475 -10.291001 1329.5228 -249.44266 0 175.00454
|
|
||||||
91 2.7829303 -2047.8153 -2047.6494 -185.84186 -3285.9582 -47.855268 38.110388 0 64.787888 0 -49.336089 0 -12.327323 -10.326664 1329.5818 -249.45431 0 174.96246
|
|
||||||
92 2.7474533 -2047.7576 -2047.5938 125.24771 -3286.765 -47.658196 38.205824 0 64.97258 0 -49.338799 0 -12.207685 -10.344488 1329.8127 -249.46001 0 175.02546
|
|
||||||
93 2.5760389 -2047.7183 -2047.5647 360.75259 -3287.7263 -47.44309 38.287039 0 65.135759 0 -49.346624 0 -12.063299 -10.392454 1330.2017 -249.62368 0 175.25258
|
|
||||||
94 2.349558 -2047.8453 -2047.7052 643.22514 -3288.6903 -47.238388 38.340263 0 65.249195 0 -49.356564 0 -11.905609 -10.470861 1330.6654 -249.71872 0 175.28031
|
|
||||||
95 2.1549106 -2047.8079 -2047.6794 768.40457 -3289.386 -47.080039 38.353077 0 65.286178 0 -49.365418 0 -11.742286 -10.490704 1331.0014 -249.68309 0 175.29902
|
|
||||||
96 2.0852558 -2047.7863 -2047.6619 758.26315 -3289.6912 -46.989293 38.322588 0 65.241408 0 -49.372205 0 -11.588329 -10.519428 1331.1237 -249.62256 0 175.30908
|
|
||||||
97 2.1514528 -2047.8847 -2047.7564 599.91301 -3289.537 -46.977191 38.256185 0 65.13318 0 -49.378038 0 -11.461659 -10.528962 1330.9686 -249.52308 0 175.16331
|
|
||||||
98 2.3137715 -2047.8632 -2047.7252 339.32873 -3288.9826 -47.040482 38.1696 0 64.998693 0 -49.385742 0 -11.383585 -10.51446 1330.5698 -249.44332 0 175.14886
|
|
||||||
99 2.5238614 -2047.9038 -2047.7534 45.384585 -3288.1876 -47.166008 38.083372 0 64.882885 0 -49.398728 0 -11.373776 -10.473963 1330.0404 -249.31689 0 175.0065
|
|
||||||
100 2.7677482 -2047.8632 -2047.6981 -203.18437 -3287.3672 -47.334883 38.017687 0 64.825454 0 -49.419582 0 -11.445973 -10.427316 1329.5397 -249.29485 0 175.0438
|
|
||||||
Loop time of 0.307552 on 4 procs for 100 steps with 21 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.180175 (58.5835)
|
|
||||||
Neigh time (%) = 0.000226915 (0.073781)
|
|
||||||
Comm time (%) = 0.118801 (38.6279)
|
|
||||||
Outpt time (%) = 0.00818455 (2.66119)
|
|
||||||
Other time (%) = 0.000164986 (0.0536448)
|
|
||||||
|
|
||||||
Nlocal: 5.25 ave 14 max 0 min
|
|
||||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
|
||||||
Nghost: 355.5 ave 433 max 282 min
|
|
||||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
|
||||||
Neighs: 305 ave 784 max 0 min
|
|
||||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 1220
|
|
||||||
Ave neighs/atom = 58.0952
|
|
||||||
Neighbor list builds = 10
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,97 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# REAX potential for TATB system
|
|
||||||
# this run is equivalent to GRASP testtatb
|
|
||||||
|
|
||||||
units real
|
|
||||||
|
|
||||||
atom_style charge
|
|
||||||
read_data data.tatb
|
|
||||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
384 atoms
|
|
||||||
|
|
||||||
# N.B. to match reax/c, set hbnewflag = 1
|
|
||||||
# reax args: hbcut hbnewflag tripflag precision
|
|
||||||
#pair_style reax 10.0 1 1 1.0e-6
|
|
||||||
pair_style reax 10.0 0 1 1.0e-6
|
|
||||||
pair_coeff * * ffield.reax 1 2 3 4
|
|
||||||
|
|
||||||
compute reax all pair reax
|
|
||||||
|
|
||||||
variable eb equal c_reax[1]
|
|
||||||
variable ea equal c_reax[2]
|
|
||||||
variable elp equal c_reax[3]
|
|
||||||
variable emol equal c_reax[4]
|
|
||||||
variable ev equal c_reax[5]
|
|
||||||
variable epen equal c_reax[6]
|
|
||||||
variable ecoa equal c_reax[7]
|
|
||||||
variable ehb equal c_reax[8]
|
|
||||||
variable et equal c_reax[9]
|
|
||||||
variable eco equal c_reax[10]
|
|
||||||
variable ew equal c_reax[11]
|
|
||||||
variable ep equal c_reax[12]
|
|
||||||
variable efi equal c_reax[13]
|
|
||||||
variable eqeq equal c_reax[14]
|
|
||||||
|
|
||||||
neighbor 2.5 bin
|
|
||||||
neigh_modify delay 0 every 5 check no
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
|
|
||||||
thermo 1
|
|
||||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
|
||||||
|
|
||||||
timestep 0.0625
|
|
||||||
|
|
||||||
dump 1 all custom 100 dump.reax.tatb id type q x y z
|
|
||||||
|
|
||||||
fix 2 all reax/bonds 25 bonds.reax.tatb
|
|
||||||
|
|
||||||
run 25
|
|
||||||
Memory usage per processor = 6.71068 Mbytes
|
|
||||||
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
|
||||||
0 0 -44977.462 -44977.462 350844.92 -65892.012 9.4831588 606.70862 0 2045.5187 5.3787493 -424.41614 -3566.6607 -444.25112 -517.90927 25281.328 -6401.2462 0 4320.6163
|
|
||||||
1 1.5362501 -44979.21 -44977.456 351524.29 -65893.77 10.413172 606.81524 0 2045.169 5.3782621 -424.33557 -3567.2748 -444.23842 -517.93353 25281.228 -6401.4158 0 4320.7547
|
|
||||||
2 6.1403173 -44984.431 -44977.421 353564.02 -65899.051 13.208842 607.13469 0 2044.1214 5.3768107 -424.09328 -3569.1161 -444.20034 -518.00645 25280.931 -6402.1947 0 4321.4587
|
|
||||||
3 13.798172 -44993.225 -44977.472 356972.83 -65907.867 17.887012 607.66575 0 2042.3809 5.3744256 -423.68764 -3572.1806 -444.13698 -518.12843 25280.439 -6403.6029 0 4322.6319
|
|
||||||
4 24.486471 -45005.439 -44977.484 361762.22 -65920.24 24.475564 608.40641 0 2039.9553 5.3711579 -423.11592 -3576.4623 -444.04851 -518.30012 25279.759 -6405.6457 0 4324.4065
|
|
||||||
5 38.17262 -45021.065 -44977.486 367944.3 -65936.199 33.013132 609.35384 0 2036.8556 5.3670795 -422.37437 -3581.9521 -443.93515 -518.52248 25278.899 -6408.1748 0 4326.6035
|
|
||||||
6 54.814793 -45040.073 -44977.494 375525.26 -65955.782 43.548646 610.50446 0 2033.0959 5.3622834 -421.45833 -3588.6378 -443.79722 -518.79674 25277.871 -6411.253 0 4329.27
|
|
||||||
7 74.361854 -45062.562 -44977.667 384488.13 -65979.036 56.14069 611.85396 0 2028.6932 5.3568834 -420.36227 -3596.6686 -443.63511 -519.12443 25276.688 -6414.8934 0 4332.4254
|
|
||||||
8 96.753115 -45088.135 -44977.676 394820.42 -66006.012 70.856555 613.39723 0 2023.6676 5.3510125 -419.07997 -3605.6963 -443.44928 -519.50737 25275.366 -6419.1771 0 4336.1499
|
|
||||||
9 121.91206 -45116.368 -44977.187 406680.23 -66036.769 87.771046 615.12844 0 2018.7397 5.3448206 -417.60463 -3616.0503 -443.24033 -519.94764 25273.922 -6423.9836 0 4340.3202
|
|
||||||
10 149.75446 -45148.169 -44977.202 419448.39 -66071.364 106.96367 617.0409 0 2012.5569 5.3384682 -415.92921 -3627.326 -443.00894 -520.44754 25272.379 -6429.3963 0 4345.0239
|
|
||||||
11 180.18901 -45182.93 -44977.217 433126.49 -66109.859 128.51816 619.12702 0 2005.8371 5.3321158 -414.04636 -3639.6783 -442.75323 -521.00943 25270.759 -6435.3914 0 4350.234
|
|
||||||
12 213.10176 -45220.694 -44977.407 447323.77 -66152.305 152.51815 621.3781 0 1998.6206 5.3259063 -411.94884 -3653.2385 -442.47944 -521.6355 25269.085 -6442.0018 0 4355.9869
|
|
||||||
13 248.35364 -45260.832 -44977.299 461500.69 -66198.742 179.04268 623.78402 0 1990.9591 5.319936 -409.62972 -3667.4942 -442.18305 -522.32744 25267.385 -6449.2213 0 4362.2744
|
|
||||||
14 285.77131 -45303.58 -44977.329 474776.64 -66249.179 208.15938 626.33277 0 1982.9202 5.3142108 -407.08274 -3682.8223 -441.87093 -523.08579 25265.687 -6457.0627 0 4369.1104
|
|
||||||
15 325.13312 -45348.553 -44977.364 485994.64 -66303.581 239.9165 629.00982 0 1974.5949 5.308582 -404.30252 -3699.0373 -441.54152 -523.9091 25264.018 -6465.5361 0 4376.5068
|
|
||||||
16 366.14805 -45395.423 -44977.41 493592.79 -66361.841 274.33138 631.79729 0 1966.107 5.3026576 -401.28492 -3716.0758 -441.19624 -524.7927 25262.409 -6474.6458 0 4384.4666
|
|
||||||
17 408.43184 -45443.752 -44977.466 495609.06 -66423.751 311.37652 634.67308 0 1957.6248 5.2956906 -398.02733 -3733.8675 -440.83661 -525.72714 25260.887 -6484.3971 0 4392.9975
|
|
||||||
18 451.48082 -45492.968 -44977.535 489764.64 -66488.965 350.96361 637.60998 0 1949.3723 5.2864539 -394.52899 -3752.336 -440.46434 -526.69643 25259.48 -6494.7901 0 4402.1008
|
|
||||||
19 494.65084 -45542.334 -44977.616 473698.87 -66556.967 392.9281 640.57527 0 1941.6376 5.2731328 -390.79122 -3771.3986 -440.08124 -527.67642 25258.211 -6505.7958 0 4411.7515
|
|
||||||
20 537.15237 -45590.95 -44977.71 445393.52 -66627.054 437.01837 643.53106 0 1934.773 5.253285 -386.81774 -3790.967 -439.68929 -528.63394 25257.103 -6517.4601 0 4421.9934
|
|
||||||
21 578.07545 -45637.77 -44977.81 403759.03 -66698.343 482.89589 646.43599 0 1929.1799 5.2239444 -382.61485 -3810.9481 -439.2906 -529.52762 25256.17 -6529.7387 0 4432.7876
|
|
||||||
22 616.45505 -45681.684 -44977.908 349235.78 -66769.835 530.15196 649.24824 0 1925.2752 5.1819278 -378.19171 -3831.2452 -438.88741 -530.31106 25255.425 -6542.6417 0 4444.1461
|
|
||||||
23 651.3754 -45721.632 -44977.989 284158.42 -66840.508 578.34298 651.92981 0 1923.441 5.1243532 -373.56051 -3851.7589 -438.48202 -530.9385 25254.87 -6556.0745 0 4455.9825
|
|
||||||
24 682.06338 -45756.047 -44977.37 211816.16 -66909.459 627.03832 654.45076 0 1923.9682 5.0492645 -368.73671 -3872.421 -437.32012 -531.38912 25254.506 -6569.9969 0 4468.2626
|
|
||||||
25 708.05182 -45785.744 -44977.397 138937.28 -66976.018 675.86583 656.79217 0 1927.0098 4.9561644 -363.73915 -3893.0659 -436.84675 -531.60529 25254.329 -6584.4458 0 4481.0237
|
|
||||||
Loop time of 5.25044 on 1 procs for 25 steps with 384 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 5.19548 (98.9532)
|
|
||||||
Neigh time (%) = 0.049526 (0.943273)
|
|
||||||
Comm time (%) = 0.00251365 (0.047875)
|
|
||||||
Outpt time (%) = 0.00154328 (0.0293934)
|
|
||||||
Other time (%) = 0.00137615 (0.0262102)
|
|
||||||
|
|
||||||
Nlocal: 384 ave 384 max 384 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 7559 ave 7559 max 7559 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 286819 ave 286819 max 286819 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 286819
|
|
||||||
Ave neighs/atom = 746.924
|
|
||||||
Neighbor list builds = 5
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,97 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# REAX potential for TATB system
|
|
||||||
# this run is equivalent to GRASP testtatb
|
|
||||||
|
|
||||||
units real
|
|
||||||
|
|
||||||
atom_style charge
|
|
||||||
read_data data.tatb
|
|
||||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
384 atoms
|
|
||||||
|
|
||||||
# N.B. to match reax/c, set hbnewflag = 1
|
|
||||||
# reax args: hbcut hbnewflag tripflag precision
|
|
||||||
#pair_style reax 10.0 1 1 1.0e-6
|
|
||||||
pair_style reax 10.0 0 1 1.0e-6
|
|
||||||
pair_coeff * * ffield.reax 1 2 3 4
|
|
||||||
|
|
||||||
compute reax all pair reax
|
|
||||||
|
|
||||||
variable eb equal c_reax[1]
|
|
||||||
variable ea equal c_reax[2]
|
|
||||||
variable elp equal c_reax[3]
|
|
||||||
variable emol equal c_reax[4]
|
|
||||||
variable ev equal c_reax[5]
|
|
||||||
variable epen equal c_reax[6]
|
|
||||||
variable ecoa equal c_reax[7]
|
|
||||||
variable ehb equal c_reax[8]
|
|
||||||
variable et equal c_reax[9]
|
|
||||||
variable eco equal c_reax[10]
|
|
||||||
variable ew equal c_reax[11]
|
|
||||||
variable ep equal c_reax[12]
|
|
||||||
variable efi equal c_reax[13]
|
|
||||||
variable eqeq equal c_reax[14]
|
|
||||||
|
|
||||||
neighbor 2.5 bin
|
|
||||||
neigh_modify delay 0 every 5 check no
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
|
|
||||||
thermo 1
|
|
||||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
|
||||||
|
|
||||||
timestep 0.0625
|
|
||||||
|
|
||||||
dump 1 all custom 100 dump.reax.tatb id type q x y z
|
|
||||||
|
|
||||||
fix 2 all reax/bonds 25 bonds.reax.tatb
|
|
||||||
|
|
||||||
run 25
|
|
||||||
Memory usage per processor = 3.32015 Mbytes
|
|
||||||
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
|
||||||
0 0 -44977.462 -44977.462 350844.92 -65892.012 9.4831588 606.70862 0 2045.5187 5.3787493 -424.41614 -3566.6607 -444.25112 -517.90927 25281.328 -6401.2462 0 4320.6162
|
|
||||||
1 1.5362501 -44979.21 -44977.456 351524.29 -65893.77 10.413172 606.81524 0 2045.169 5.3782621 -424.33557 -3567.2748 -444.23842 -517.93353 25281.228 -6401.4158 0 4320.7547
|
|
||||||
2 6.1403173 -44984.431 -44977.421 353564.02 -65899.051 13.208842 607.13469 0 2044.1214 5.3768107 -424.09328 -3569.1161 -444.20034 -518.00645 25280.931 -6402.1946 0 4321.4586
|
|
||||||
3 13.798172 -44993.227 -44977.474 356972.84 -65907.867 17.887012 607.66575 0 2042.3809 5.3744256 -423.68764 -3572.1806 -444.13698 -518.12843 25280.439 -6403.6023 0 4322.6293
|
|
||||||
4 24.486471 -45005.435 -44977.48 361762.21 -65920.24 24.475564 608.40641 0 2039.9553 5.3711579 -423.11592 -3576.4623 -444.04851 -518.30012 25279.759 -6405.6475 0 4324.4118
|
|
||||||
5 38.17262 -45021.065 -44977.485 367944.3 -65936.199 33.013132 609.35384 0 2036.8556 5.3670795 -422.37437 -3581.9521 -443.93515 -518.52248 25278.899 -6408.1767 0 4326.6058
|
|
||||||
6 54.814793 -45040.073 -44977.494 375525.32 -65955.782 43.548646 610.50446 0 2033.0959 5.3622834 -421.45833 -3588.6378 -443.79722 -518.79674 25277.871 -6411.2257 0 4329.2423
|
|
||||||
7 74.361854 -45062.564 -44977.668 384488.09 -65979.036 56.140691 611.85396 0 2028.6932 5.3568834 -420.36227 -3596.6686 -443.63511 -519.12443 25276.688 -6414.9073 0 4332.4375
|
|
||||||
8 96.753115 -45088.134 -44977.676 394820.42 -66006.012 70.856556 613.39723 0 2023.6676 5.3510125 -419.07997 -3605.6963 -443.44928 -519.50737 25275.366 -6419.1799 0 4336.1531
|
|
||||||
9 121.91206 -45116.369 -44977.188 406680.24 -66036.769 87.771047 615.12844 0 2018.7397 5.3448206 -417.60463 -3616.0503 -443.24033 -519.94764 25273.922 -6423.9806 0 4340.3169
|
|
||||||
10 149.75446 -45148.169 -44977.202 419448.39 -66071.364 106.96367 617.0409 0 2012.5569 5.3384682 -415.92921 -3627.326 -443.00894 -520.44754 25272.379 -6429.3956 0 4345.0232
|
|
||||||
11 180.18901 -45182.93 -44977.217 433126.48 -66109.859 128.51816 619.12702 0 2005.8371 5.3321158 -414.04636 -3639.6783 -442.75323 -521.00943 25270.759 -6435.3945 0 4350.2375
|
|
||||||
12 213.10176 -45220.695 -44977.407 447323.77 -66152.305 152.51815 621.3781 0 1998.6206 5.3259063 -411.94884 -3653.2385 -442.47944 -521.6355 25269.085 -6441.9986 0 4355.9832
|
|
||||||
13 248.35364 -45260.832 -44977.299 461500.69 -66198.742 179.04268 623.78402 0 1990.9591 5.319936 -409.62972 -3667.4942 -442.18305 -522.32744 25267.385 -6449.2215 0 4362.2749
|
|
||||||
14 285.77131 -45303.579 -44977.329 474776.65 -66249.179 208.15938 626.33277 0 1982.9202 5.3142108 -407.08274 -3682.8223 -441.87093 -523.08579 25265.687 -6457.0635 0 4369.1116
|
|
||||||
15 325.13312 -45348.553 -44977.365 485994.64 -66303.581 239.9165 629.00982 0 1974.5949 5.308582 -404.30252 -3699.0373 -441.54152 -523.9091 25264.018 -6465.536 0 4376.5062
|
|
||||||
16 366.14805 -45395.422 -44977.409 493592.8 -66361.841 274.33139 631.79729 0 1966.107 5.3026576 -401.28492 -3716.0758 -441.19624 -524.7927 25262.409 -6474.6448 0 4384.4661
|
|
||||||
17 408.43184 -45443.752 -44977.466 495609.06 -66423.751 311.37652 634.67308 0 1957.6248 5.2956906 -398.02733 -3733.8675 -440.83661 -525.72714 25260.887 -6484.3969 0 4392.9974
|
|
||||||
18 451.48082 -45492.968 -44977.535 489764.65 -66488.965 350.96362 637.60998 0 1949.3723 5.2864539 -394.52899 -3752.336 -440.46434 -526.69643 25259.479 -6494.7885 0 4402.0997
|
|
||||||
19 494.65084 -45542.336 -44977.618 473698.76 -66556.967 392.9281 640.57527 0 1941.6376 5.2731328 -390.79122 -3771.3986 -440.08124 -527.67642 25258.211 -6505.8243 0 4411.7778
|
|
||||||
20 537.15237 -45590.952 -44977.712 445393.41 -66627.054 437.01837 643.53106 0 1934.773 5.253285 -386.81774 -3790.967 -439.68929 -528.63394 25257.103 -6517.4882 0 4422.0193
|
|
||||||
21 578.07544 -45637.772 -44977.812 403758.92 -66698.343 482.89589 646.43599 0 1929.1799 5.2239444 -382.61485 -3810.9481 -439.2906 -529.52762 25256.17 -6529.7678 0 4432.8145
|
|
||||||
22 616.45505 -45681.684 -44977.908 349235.78 -66769.835 530.15195 649.24824 0 1925.2752 5.1819278 -378.19171 -3831.2452 -438.88741 -530.31106 25255.425 -6542.6395 0 4444.1437
|
|
||||||
23 651.3754 -45721.632 -44977.989 284158.41 -66840.508 578.34297 651.92981 0 1923.441 5.1243533 -373.56052 -3851.7589 -438.48202 -530.9385 25254.87 -6556.0746 0 4455.9826
|
|
||||||
24 682.06338 -45756.047 -44977.37 211816.14 -66909.459 627.03831 654.45076 0 1923.9682 5.0492645 -368.73671 -3872.421 -437.32012 -531.38912 25254.506 -6569.9982 0 4468.2638
|
|
||||||
25 708.05182 -45785.744 -44977.396 138937.27 -66976.018 675.86581 656.79217 0 1927.0098 4.9561644 -363.73915 -3893.0659 -436.84675 -531.60529 25254.329 -6584.4438 0 4481.0217
|
|
||||||
Loop time of 2.44196 on 4 procs for 25 steps with 384 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 2.37349 (97.1962)
|
|
||||||
Neigh time (%) = 0.0108814 (0.445599)
|
|
||||||
Comm time (%) = 0.0543768 (2.22677)
|
|
||||||
Outpt time (%) = 0.00227308 (0.0930843)
|
|
||||||
Other time (%) = 0.000935674 (0.0383165)
|
|
||||||
|
|
||||||
Nlocal: 96 ave 96 max 96 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 5118 ave 5118 max 5118 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 79731 ave 79731 max 79731 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 318924
|
|
||||||
Ave neighs/atom = 830.531
|
|
||||||
Neighbor list builds = 5
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,78 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# REAX potential for RDX system
|
|
||||||
# this run is equivalent to reax/in.reax.rdx
|
|
||||||
|
|
||||||
units real
|
|
||||||
|
|
||||||
atom_style charge
|
|
||||||
read_data data.rdx
|
|
||||||
orthogonal box = (35 35 35) to (48 48 48)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
21 atoms
|
|
||||||
|
|
||||||
pair_style reax/c NULL
|
|
||||||
pair_coeff * * ffield.reax 1 2 3 4
|
|
||||||
|
|
||||||
compute reax all pair reax/c
|
|
||||||
|
|
||||||
variable eb equal c_reax[1]
|
|
||||||
variable ea equal c_reax[2]
|
|
||||||
variable elp equal c_reax[3]
|
|
||||||
variable emol equal c_reax[4]
|
|
||||||
variable ev equal c_reax[5]
|
|
||||||
variable epen equal c_reax[6]
|
|
||||||
variable ecoa equal c_reax[7]
|
|
||||||
variable ehb equal c_reax[8]
|
|
||||||
variable et equal c_reax[9]
|
|
||||||
variable eco equal c_reax[10]
|
|
||||||
variable ew equal c_reax[11]
|
|
||||||
variable ep equal c_reax[12]
|
|
||||||
variable efi equal c_reax[13]
|
|
||||||
variable eqeq equal c_reax[14]
|
|
||||||
|
|
||||||
neighbor 2.5 bin
|
|
||||||
neigh_modify every 10 delay 0 check no
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
|
||||||
|
|
||||||
thermo 10
|
|
||||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
|
||||||
|
|
||||||
timestep 1.0
|
|
||||||
|
|
||||||
dump 1 all atom 10 dump.reax.rdx
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 3.36981 Mbytes
|
|
||||||
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
|
||||||
0 0 -2047.6192 -2047.6192 1411.6059 -3290.6584 -45.555509 38.801279 0 64.431326 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57895 0 177.96181
|
|
||||||
10 3.6250746 -2047.8374 -2047.6213 -299.29788 -3286.7577 -47.570889 38.391844 0 64.071067 0 -49.560103 0 -12.514519 -10.341012 1331.2323 -253.18347 0 178.39505
|
|
||||||
20 3.4851966 -2047.9794 -2047.7716 475.20344 -3288.1123 -47.134454 38.410334 0 64.72975 0 -49.370822 0 -11.882226 -10.574851 1330.3468 -251.63641 0 177.24484
|
|
||||||
30 2.5132745 -2047.7704 -2047.6205 -340.63099 -3285.5229 -48.991864 38.019618 0 66.457332 0 -49.559786 0 -13.10045 -9.9781232 1329.2274 -251.73644 0 177.41485
|
|
||||||
40 3.0232311 -2047.9594 -2047.7792 21.700614 -3289.2578 -47.147547 38.279866 0 66.537178 0 -49.390314 0 -11.652525 -10.56356 1329.2708 -250.11063 0 176.07519
|
|
||||||
50 1.990721 -2047.738 -2047.6193 -714.43544 -3287.2234 -47.871139 38.207269 0 66.115851 0 -49.561576 0 -12.880091 -10.303605 1329.9753 -251.47217 0 177.27559
|
|
||||||
60 3.0207655 -2047.8057 -2047.6256 877.22909 -3291.9702 -45.868842 38.789238 0 65.02199 0 -49.476448 0 -12.119935 -10.715769 1332.8197 -253.50299 0 179.21763
|
|
||||||
70 3.7979867 -2048.0143 -2047.7878 -407.76315 -3284.4652 -48.020673 38.534105 0 63.022006 0 -49.542841 0 -12.774251 -10.465485 1330.3969 -254.29695 0 179.59816
|
|
||||||
80 3.7164824 -2047.8611 -2047.6396 220.95831 -3288.6586 -46.999324 38.381564 0 63.615152 0 -49.422698 0 -11.696876 -10.432264 1331.9644 -252.44099 0 177.82845
|
|
||||||
90 2.6654591 -2047.8079 -2047.649 -449.08758 -3285.2642 -48.012804 38.024045 0 64.608148 0 -49.343129 0 -12.394068 -10.291747 1329.3842 -249.5516 0 175.03318
|
|
||||||
100 2.7731308 -2047.8848 -2047.7195 -235.73754 -3287.2634 -47.364088 38.017482 0 64.838745 0 -49.418546 0 -11.472543 -10.400448 1329.4671 -249.31631 0 175.02711
|
|
||||||
Loop time of 0.270813 on 1 procs for 100 steps with 21 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.262195 (96.8178)
|
|
||||||
Neigh time (%) = 0.000696182 (0.257071)
|
|
||||||
Comm time (%) = 0.000518322 (0.191395)
|
|
||||||
Outpt time (%) = 0.000496149 (0.183207)
|
|
||||||
Other time (%) = 0.00690722 (2.55055)
|
|
||||||
|
|
||||||
Nlocal: 21 ave 21 max 21 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 546 ave 546 max 546 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 1110 ave 1110 max 1110 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 1110
|
|
||||||
Ave neighs/atom = 52.8571
|
|
||||||
Neighbor list builds = 10
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,78 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# REAX potential for RDX system
|
|
||||||
# this run is equivalent to reax/in.reax.rdx
|
|
||||||
|
|
||||||
units real
|
|
||||||
|
|
||||||
atom_style charge
|
|
||||||
read_data data.rdx
|
|
||||||
orthogonal box = (35 35 35) to (48 48 48)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
21 atoms
|
|
||||||
|
|
||||||
pair_style reax/c NULL
|
|
||||||
pair_coeff * * ffield.reax 1 2 3 4
|
|
||||||
|
|
||||||
compute reax all pair reax/c
|
|
||||||
|
|
||||||
variable eb equal c_reax[1]
|
|
||||||
variable ea equal c_reax[2]
|
|
||||||
variable elp equal c_reax[3]
|
|
||||||
variable emol equal c_reax[4]
|
|
||||||
variable ev equal c_reax[5]
|
|
||||||
variable epen equal c_reax[6]
|
|
||||||
variable ecoa equal c_reax[7]
|
|
||||||
variable ehb equal c_reax[8]
|
|
||||||
variable et equal c_reax[9]
|
|
||||||
variable eco equal c_reax[10]
|
|
||||||
variable ew equal c_reax[11]
|
|
||||||
variable ep equal c_reax[12]
|
|
||||||
variable efi equal c_reax[13]
|
|
||||||
variable eqeq equal c_reax[14]
|
|
||||||
|
|
||||||
neighbor 2.5 bin
|
|
||||||
neigh_modify every 10 delay 0 check no
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
|
||||||
|
|
||||||
thermo 10
|
|
||||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
|
||||||
|
|
||||||
timestep 1.0
|
|
||||||
|
|
||||||
dump 1 all atom 10 dump.reax.rdx
|
|
||||||
|
|
||||||
run 100
|
|
||||||
Memory usage per processor = 3.59354 Mbytes
|
|
||||||
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
|
||||||
0 0 -2047.6192 -2047.6192 1411.6051 -3290.6584 -45.555509 38.801279 0 64.431326 0 -49.368043 0 -12.014532 -10.833851 1332.1957 -252.57908 0 177.96194
|
|
||||||
10 3.6250762 -2047.8374 -2047.6213 -299.29972 -3286.7577 -47.57089 38.391844 0 64.071067 0 -49.560102 0 -12.51452 -10.341012 1331.2323 -253.18355 0 178.39513
|
|
||||||
20 3.4851578 -2047.9794 -2047.7716 475.17542 -3288.1123 -47.134473 38.41033 0 64.729741 0 -49.370823 0 -11.882237 -10.574847 1330.3468 -251.63847 0 177.24689
|
|
||||||
30 2.5132467 -2047.7703 -2047.6205 -340.63046 -3285.5228 -48.991897 38.019619 0 66.457326 0 -49.559777 0 -13.10048 -9.9781237 1329.2273 -251.73031 0 177.40874
|
|
||||||
40 3.0231761 -2047.9594 -2047.7792 21.718473 -3289.258 -47.147503 38.279849 0 66.537175 0 -49.390313 0 -11.652462 -10.563562 1329.2708 -250.10599 0 176.07056
|
|
||||||
50 1.9907242 -2047.738 -2047.6193 -714.56947 -3287.2233 -47.871115 38.207252 0 66.115812 0 -49.561573 0 -12.880072 -10.303609 1329.9752 -251.48697 0 177.29036
|
|
||||||
60 3.0206213 -2047.8057 -2047.6256 877.19514 -3291.9699 -45.868872 38.78924 0 65.021919 0 -49.476435 0 -12.119954 -10.715774 1332.8194 -253.49604 0 179.21072
|
|
||||||
70 3.798014 -2048.0143 -2047.7879 -407.80527 -3284.4655 -48.020645 38.534105 0 63.022071 0 -49.542845 0 -12.774261 -10.465486 1330.3971 -254.30899 0 179.61016
|
|
||||||
80 3.7164646 -2047.8611 -2047.6396 221.02437 -3288.6587 -46.999336 38.381581 0 63.615247 0 -49.422692 0 -11.696912 -10.432265 1331.9645 -252.43638 0 177.82386
|
|
||||||
90 2.6655168 -2047.8079 -2047.649 -449.21506 -3285.2638 -48.012928 38.024019 0 64.608125 0 -49.343135 0 -12.394116 -10.29172 1329.3841 -249.56135 0 175.04292
|
|
||||||
100 2.7731053 -2047.8848 -2047.7195 -235.88371 -3287.2633 -47.364007 38.017457 0 64.83867 0 -49.418529 0 -11.472482 -10.400466 1329.467 -249.32842 0 175.0392
|
|
||||||
Loop time of 0.210253 on 4 procs for 100 steps with 21 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.136896 (65.1102)
|
|
||||||
Neigh time (%) = 0.000205219 (0.0976055)
|
|
||||||
Comm time (%) = 0.0463336 (22.037)
|
|
||||||
Outpt time (%) = 0.000781 (0.371457)
|
|
||||||
Other time (%) = 0.0260371 (12.3837)
|
|
||||||
|
|
||||||
Nlocal: 5.25 ave 14 max 0 min
|
|
||||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
|
||||||
Nghost: 355.5 ave 433 max 282 min
|
|
||||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
|
||||||
Neighs: 305 ave 784 max 0 min
|
|
||||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 1220
|
|
||||||
Ave neighs/atom = 58.0952
|
|
||||||
Neighbor list builds = 10
|
|
||||||
Dangerous builds = 0
|
|
||||||
@ -1,95 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# REAX potential for TATB system
|
|
||||||
# this run is equivalent to reax/in.reax.tatb,
|
|
||||||
# if hbnewflag = 1 in in.reax.tatb
|
|
||||||
|
|
||||||
units real
|
|
||||||
|
|
||||||
atom_style charge
|
|
||||||
read_data data.tatb
|
|
||||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
384 atoms
|
|
||||||
|
|
||||||
pair_style reax/c control.reax_c.tatb
|
|
||||||
pair_coeff * * ffield.reax 1 2 3 4
|
|
||||||
|
|
||||||
compute reax all pair reax/c
|
|
||||||
|
|
||||||
variable eb equal c_reax[1]
|
|
||||||
variable ea equal c_reax[2]
|
|
||||||
variable elp equal c_reax[3]
|
|
||||||
variable emol equal c_reax[4]
|
|
||||||
variable ev equal c_reax[5]
|
|
||||||
variable epen equal c_reax[6]
|
|
||||||
variable ecoa equal c_reax[7]
|
|
||||||
variable ehb equal c_reax[8]
|
|
||||||
variable et equal c_reax[9]
|
|
||||||
variable eco equal c_reax[10]
|
|
||||||
variable ew equal c_reax[11]
|
|
||||||
variable ep equal c_reax[12]
|
|
||||||
variable efi equal c_reax[13]
|
|
||||||
variable eqeq equal c_reax[14]
|
|
||||||
|
|
||||||
neighbor 2.5 bin
|
|
||||||
neigh_modify delay 0 every 5 check no
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
|
||||||
|
|
||||||
thermo 1
|
|
||||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
|
||||||
|
|
||||||
timestep 0.0625
|
|
||||||
|
|
||||||
dump 1 all custom 100 dump.reax.tatb id type q x y z
|
|
||||||
|
|
||||||
run 25
|
|
||||||
Memory usage per processor = 8.50974 Mbytes
|
|
||||||
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
|
||||||
0 0 -47407.4 -47407.4 249533.35 -65892.012 9.483159 606.70862 0 2045.5184 5.3787493 -424.41614 -5996.6006 -444.25112 -517.90927 25281.328 -6401.2431 0 4320.6153
|
|
||||||
1 2.4332294 -47410.179 -47407.401 250303.62 -65894.23 11.188327 606.77952 0 2045.2545 5.3782483 -424.20811 -5998.425 -444.22639 -517.92742 25280.913 -6401.5055 0 4320.8291
|
|
||||||
2 9.719183 -47418.501 -47407.405 252619.32 -65900.894 16.319614 606.99197 0 2044.4649 5.3767549 -423.58231 -6003.8944 -444.15229 -517.98203 25279.673 -6402.2928 0 4321.4704
|
|
||||||
3 21.816439 -47432.319 -47407.412 256494.31 -65912.035 24.924111 607.34524 0 2043.1547 5.3742985 -422.53369 -6012.9969 -444.02917 -518.07354 25277.617 -6403.6081 0 4322.5423
|
|
||||||
4 38.655246 -47451.552 -47407.422 261949.4 -65927.703 37.079442 607.83813 0 2041.3331 5.3709282 -421.05398 -6025.7115 -443.85758 -518.20275 25274.761 -6405.4367 0 4324.0303
|
|
||||||
5 60.136545 -47476.29 -47407.635 268995.54 -65947.966 52.892364 608.46906 0 2039.0123 5.3667131 -419.13195 -6042.208 -443.63837 -518.37073 25271.128 -6407.8009 0 4325.9567
|
|
||||||
6 86.130606 -47505.982 -47407.651 277678.33 -65972.908 72.496623 609.23614 0 2036.2075 5.3617422 -416.75373 -6062.0407 -443.37265 -518.57893 25266.749 -6410.7149 0 4328.3358
|
|
||||||
7 116.47568 -47540.882 -47407.907 287978.35 -66002.626 96.049867 610.13724 0 2032.9371 5.3561245 -413.90333 -6085.5888 -443.0619 -518.82915 25261.658 -6414.1742 0 4331.1631
|
|
||||||
8 150.96906 -47579.59 -47407.236 300164.71 -66037.227 123.72947 611.17009 0 2029.9242 5.3499872 -410.56323 -6112.3014 -442.70796 -519.12351 25255.9 -6418.2017 0 4334.4616
|
|
||||||
9 189.37675 -47623.461 -47407.259 313657.42 -66076.819 155.7255 612.33235 0 2025.8058 5.3434729 -406.71536 -6142.3156 -442.31046 -519.46452 25249.523 -6422.808 0 4338.2423
|
|
||||||
10 231.43585 -47671.519 -47407.301 328587.18 -66121.512 192.23538 613.62172 0 2021.2961 5.3367337 -402.34181 -6175.5187 -441.8774 -519.85491 25242.583 -6427.9982 0 4342.5105
|
|
||||||
11 276.83946 -47723.386 -47407.332 344707.79 -66171.401 233.45314 615.03589 0 2016.4265 5.3299208 -397.42613 -6211.7372 -441.40653 -520.29759 25235.142 -6433.7718 0 4347.2661
|
|
||||||
12 325.24124 -47778.682 -47407.37 361650.64 -66226.56 279.55812 616.57246 0 2011.2344 5.3231669 -391.95462 -6250.8019 -440.9072 -520.79541 25227.269 -6440.1511 0 4352.532
|
|
||||||
13 376.251 -47836.96 -47407.413 378838.11 -66287.031 330.7004 618.22869 0 2005.7662 5.3165582 -385.91779 -6292.4987 -440.38084 -521.35077 25219.034 -6447.1716 0 4358.344
|
|
||||||
14 429.43118 -47897.722 -47407.462 395422.86 -66352.796 386.98376 620.00107 0 2000.0824 5.310092 -379.312 -6336.5797 -439.83211 -521.96502 25210.516 -6454.8598 0 4364.7296
|
|
||||||
15 484.29023 -47960.407 -47407.517 410219.6 -66423.764 448.4463 621.88466 0 1994.2638 5.3036142 -372.14102 -6382.7634 -439.26609 -522.63766 25201.793 -6463.2125 0 4371.6866
|
|
||||||
16 540.27239 -48024.381 -47407.579 421649.2 -66499.738 515.03894 623.87223 0 1988.4216 5.2967339 -364.4175 -6430.7367 -438.68817 -523.36508 25192.949 -6472.2394 0 4379.226
|
|
||||||
17 596.74424 -48088.964 -47407.691 427724.02 -66580.383 586.60295 625.9532 0 1982.7078 5.2887159 -356.16421 -6480.1998 -438.10393 -524.13903 25184.064 -6481.9624 0 4387.3713
|
|
||||||
18 652.97945 -48153.246 -47407.772 426140.07 -66665.188 662.8485 628.11261 0 1977.327 5.2783594 -347.41486 -6530.7092 -437.51898 -524.94491 25175.22 -6492.3572 0 4396.1002
|
|
||||||
19 708.14772 -48216.32 -47407.863 414483.76 -66753.439 743.33761 630.33041 0 1972.545 5.2638935 -338.21443 -6581.929 -436.93886 -525.76007 25166.493 -6503.4912 0 4405.4828
|
|
||||||
20 761.31745 -48277.121 -47407.962 390656.7 -66844.203 827.47653 632.5816 0 1968.689 5.2429366 -328.6187 -6633.4776 -436.36881 -526.55296 25157.953 -6515.3569 0 4415.5146
|
|
||||||
21 811.48466 -48334.789 -47408.357 353426.81 -66936.342 914.52388 634.8376 0 1966.1348 5.2125915 -318.69323 -6685.2728 -435.81367 -527.28375 25149.662 -6527.9293 0 4426.1746
|
|
||||||
22 857.60827 -48386.919 -47407.83 302318.37 -67028.575 1003.62 637.06904 0 1965.2746 5.1697369 -308.51151 -6736.3658 -434.60389 -527.92872 25141.674 -6541.1739 0 4437.4328
|
|
||||||
23 898.73555 -48433.1 -47407.059 240278.84 -67119.589 1093.8368 639.2496 0 1966.4695 5.1115298 -298.15265 -6786.38 -433.44406 -528.43404 25134.029 -6555.126 0 4449.3299
|
|
||||||
24 934.08592 -48471.379 -47404.979 169550.89 -67208.178 1184.2453 641.36027 0 1969.9934 5.0360099 -287.6986 -6835.3943 -430.80657 -528.78009 25126.757 -6569.608 0 4461.6943
|
|
||||||
25 963.21976 -48503.674 -47404.014 97838.888 -67293.361 1273.9734 643.39191 0 1976.3578 4.9426402 -277.2317 -6883.3292 -429.31805 -528.89112 25119.879 -6584.7276 0 4474.6396
|
|
||||||
Loop time of 4.3855 on 1 procs for 25 steps with 384 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 3.96553 (90.4236)
|
|
||||||
Neigh time (%) = 0.0494721 (1.12808)
|
|
||||||
Comm time (%) = 0.00237727 (0.0542075)
|
|
||||||
Outpt time (%) = 0.00166726 (0.0380176)
|
|
||||||
Other time (%) = 0.366458 (8.35613)
|
|
||||||
|
|
||||||
Nlocal: 384 ave 384 max 384 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 7559 ave 7559 max 7559 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 286932 ave 286932 max 286932 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 286932
|
|
||||||
Ave neighs/atom = 747.219
|
|
||||||
Neighbor list builds = 5
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
@ -1,95 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# REAX potential for TATB system
|
|
||||||
# this run is equivalent to reax/in.reax.tatb,
|
|
||||||
# if hbnewflag = 1 in in.reax.tatb
|
|
||||||
|
|
||||||
units real
|
|
||||||
|
|
||||||
atom_style charge
|
|
||||||
read_data data.tatb
|
|
||||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
384 atoms
|
|
||||||
|
|
||||||
pair_style reax/c control.reax_c.tatb
|
|
||||||
pair_coeff * * ffield.reax 1 2 3 4
|
|
||||||
|
|
||||||
compute reax all pair reax/c
|
|
||||||
|
|
||||||
variable eb equal c_reax[1]
|
|
||||||
variable ea equal c_reax[2]
|
|
||||||
variable elp equal c_reax[3]
|
|
||||||
variable emol equal c_reax[4]
|
|
||||||
variable ev equal c_reax[5]
|
|
||||||
variable epen equal c_reax[6]
|
|
||||||
variable ecoa equal c_reax[7]
|
|
||||||
variable ehb equal c_reax[8]
|
|
||||||
variable et equal c_reax[9]
|
|
||||||
variable eco equal c_reax[10]
|
|
||||||
variable ew equal c_reax[11]
|
|
||||||
variable ep equal c_reax[12]
|
|
||||||
variable efi equal c_reax[13]
|
|
||||||
variable eqeq equal c_reax[14]
|
|
||||||
|
|
||||||
neighbor 2.5 bin
|
|
||||||
neigh_modify delay 0 every 5 check no
|
|
||||||
|
|
||||||
fix 1 all nve
|
|
||||||
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
|
|
||||||
|
|
||||||
thermo 1
|
|
||||||
thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq
|
|
||||||
|
|
||||||
timestep 0.0625
|
|
||||||
|
|
||||||
dump 1 all custom 100 dump.reax.tatb id type q x y z
|
|
||||||
|
|
||||||
run 25
|
|
||||||
Memory usage per processor = 4.61908 Mbytes
|
|
||||||
Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq
|
|
||||||
0 0 -47407.4 -47407.4 249533.35 -65892.012 9.483159 606.70862 0 2045.5184 5.3787493 -424.41614 -5996.6006 -444.25112 -517.90927 25281.328 -6401.2431 0 4320.6153
|
|
||||||
1 2.4332294 -47410.179 -47407.401 250303.62 -65894.23 11.188327 606.77952 0 2045.2545 5.3782483 -424.20811 -5998.425 -444.22639 -517.92742 25280.913 -6401.5055 0 4320.8291
|
|
||||||
2 9.719183 -47418.501 -47407.405 252619.32 -65900.894 16.319614 606.99197 0 2044.4649 5.3767549 -423.58231 -6003.8944 -444.15229 -517.98203 25279.673 -6402.2928 0 4321.4704
|
|
||||||
3 21.816439 -47432.319 -47407.412 256494.31 -65912.035 24.924111 607.34524 0 2043.1547 5.3742985 -422.53369 -6012.9969 -444.02917 -518.07354 25277.617 -6403.6081 0 4322.5423
|
|
||||||
4 38.655246 -47451.552 -47407.422 261949.4 -65927.703 37.079442 607.83813 0 2041.3331 5.3709282 -421.05398 -6025.7115 -443.85758 -518.20275 25274.761 -6405.4367 0 4324.0303
|
|
||||||
5 60.136545 -47476.29 -47407.635 268995.54 -65947.966 52.892364 608.46906 0 2039.0123 5.3667131 -419.13195 -6042.208 -443.63837 -518.37073 25271.128 -6407.8009 0 4325.9567
|
|
||||||
6 86.130606 -47505.982 -47407.651 277678.33 -65972.908 72.496623 609.23614 0 2036.2075 5.3617422 -416.75373 -6062.0407 -443.37265 -518.57893 25266.749 -6410.715 0 4328.3359
|
|
||||||
7 116.47568 -47540.882 -47407.907 287978.35 -66002.626 96.049867 610.13724 0 2032.9371 5.3561245 -413.90333 -6085.5888 -443.0619 -518.82915 25261.658 -6414.1742 0 4331.1631
|
|
||||||
8 150.96906 -47579.59 -47407.236 300164.71 -66037.227 123.72947 611.17009 0 2029.9242 5.3499872 -410.56323 -6112.3014 -442.70796 -519.12351 25255.9 -6418.2017 0 4334.4616
|
|
||||||
9 189.37675 -47623.461 -47407.259 313657.42 -66076.819 155.7255 612.33235 0 2025.8058 5.3434729 -406.71536 -6142.3156 -442.31046 -519.46452 25249.523 -6422.808 0 4338.2423
|
|
||||||
10 231.43585 -47671.519 -47407.301 328587.18 -66121.512 192.23538 613.62172 0 2021.2961 5.3367337 -402.34181 -6175.5187 -441.8774 -519.85491 25242.583 -6427.9982 0 4342.5106
|
|
||||||
11 276.83946 -47723.386 -47407.332 344707.79 -66171.401 233.45314 615.03589 0 2016.4265 5.3299208 -397.42613 -6211.7372 -441.40653 -520.29759 25235.142 -6433.7718 0 4347.2662
|
|
||||||
12 325.24124 -47778.682 -47407.37 361650.64 -66226.56 279.55812 616.57246 0 2011.2344 5.3231669 -391.95462 -6250.8019 -440.9072 -520.79541 25227.269 -6440.1511 0 4352.532
|
|
||||||
13 376.251 -47836.96 -47407.413 378838.11 -66287.031 330.7004 618.22869 0 2005.7662 5.3165582 -385.91779 -6292.4987 -440.38084 -521.35077 25219.034 -6447.1716 0 4358.344
|
|
||||||
14 429.43118 -47897.722 -47407.462 395422.86 -66352.796 386.98376 620.00107 0 2000.0824 5.310092 -379.312 -6336.5797 -439.83211 -521.96502 25210.516 -6454.8598 0 4364.7296
|
|
||||||
15 484.29023 -47960.407 -47407.517 410219.6 -66423.764 448.4463 621.88466 0 1994.2638 5.3036142 -372.14102 -6382.7634 -439.26609 -522.63766 25201.793 -6463.2125 0 4371.6866
|
|
||||||
16 540.27239 -48024.381 -47407.579 421649.2 -66499.738 515.03894 623.87223 0 1988.4216 5.2967339 -364.4175 -6430.7367 -438.68817 -523.36508 25192.949 -6472.2395 0 4379.226
|
|
||||||
17 596.74424 -48088.964 -47407.691 427724.02 -66580.383 586.60295 625.9532 0 1982.7078 5.2887159 -356.16421 -6480.1998 -438.10393 -524.13903 25184.064 -6481.9625 0 4387.3713
|
|
||||||
18 652.97945 -48153.246 -47407.772 426140.07 -66665.188 662.8485 628.11261 0 1977.327 5.2783594 -347.41486 -6530.7092 -437.51898 -524.94491 25175.22 -6492.3573 0 4396.1003
|
|
||||||
19 708.14772 -48216.32 -47407.863 414483.76 -66753.439 743.33761 630.33041 0 1972.545 5.2638935 -338.21443 -6581.929 -436.93886 -525.76007 25166.493 -6503.4912 0 4405.4827
|
|
||||||
20 761.31745 -48277.121 -47407.962 390656.71 -66844.203 827.47653 632.5816 0 1968.689 5.2429366 -328.6187 -6633.4776 -436.36881 -526.55296 25157.953 -6515.353 0 4415.5107
|
|
||||||
21 811.48466 -48334.789 -47408.357 353426.83 -66936.342 914.52388 634.8376 0 1966.1348 5.2125915 -318.69323 -6685.2728 -435.81367 -527.28375 25149.662 -6527.9205 0 4426.1658
|
|
||||||
22 857.60827 -48386.919 -47407.831 302318.32 -67028.575 1003.62 637.06904 0 1965.2746 5.1697369 -308.51151 -6736.3658 -434.60389 -527.92872 25141.674 -6541.191 0 4437.4499
|
|
||||||
23 898.73556 -48433.1 -47407.059 240278.95 -67119.589 1093.8368 639.2496 0 1966.4695 5.1115298 -298.15265 -6786.38 -433.44406 -528.43404 25134.029 -6555.088 0 4449.2919
|
|
||||||
24 934.08594 -48471.379 -47404.979 169550.81 -67208.178 1184.2453 641.36027 0 1969.9934 5.0360099 -287.6986 -6835.3943 -430.80657 -528.78009 25126.757 -6569.631 0 4461.7172
|
|
||||||
25 963.21978 -48503.674 -47404.014 97838.961 -67293.361 1273.9734 643.39191 0 1976.3578 4.9426402 -277.2317 -6883.3292 -429.31805 -528.89112 25119.879 -6584.7034 0 4474.6155
|
|
||||||
Loop time of 2.19885 on 4 procs for 25 steps with 384 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 1.95163 (88.7569)
|
|
||||||
Neigh time (%) = 0.0107548 (0.489108)
|
|
||||||
Comm time (%) = 0.0822858 (3.74222)
|
|
||||||
Outpt time (%) = 0.00185025 (0.0841461)
|
|
||||||
Other time (%) = 0.152328 (6.92764)
|
|
||||||
|
|
||||||
Nlocal: 96 ave 96 max 96 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 5118 ave 5118 max 5118 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 79756 ave 79756 max 79756 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 319024
|
|
||||||
Ave neighs/atom = 830.792
|
|
||||||
Neighbor list builds = 5
|
|
||||||
Dangerous builds = 0
|
|
||||||
|
|
||||||
@ -1,306 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Simple rigid body system
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
|
|
||||||
read_data data.rigid
|
|
||||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
81 atoms
|
|
||||||
|
|
||||||
velocity all create 100.0 4928459
|
|
||||||
|
|
||||||
# unconnected bodies
|
|
||||||
|
|
||||||
group clump1 id <> 1 9
|
|
||||||
9 atoms in group clump1
|
|
||||||
group clump2 id <> 10 18
|
|
||||||
9 atoms in group clump2
|
|
||||||
group clump3 id <> 19 27
|
|
||||||
9 atoms in group clump3
|
|
||||||
group clump4 id <> 28 36
|
|
||||||
9 atoms in group clump4
|
|
||||||
group clump5 id <> 37 45
|
|
||||||
9 atoms in group clump5
|
|
||||||
group clump6 id <> 46 54
|
|
||||||
9 atoms in group clump6
|
|
||||||
group clump7 id <> 55 63
|
|
||||||
9 atoms in group clump7
|
|
||||||
group clump8 id <> 64 72
|
|
||||||
9 atoms in group clump8
|
|
||||||
group clump9 id <> 73 81
|
|
||||||
9 atoms in group clump9
|
|
||||||
|
|
||||||
fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
|
||||||
9 rigid bodies with 81 atoms
|
|
||||||
|
|
||||||
# 1 chain of connected bodies
|
|
||||||
|
|
||||||
#group clump1 id <> 1 9
|
|
||||||
#group clump2 id <> 9 18
|
|
||||||
#group clump3 id <> 18 27
|
|
||||||
#group clump4 id <> 27 36
|
|
||||||
#group clump5 id <> 36 45
|
|
||||||
#group clump6 id <> 45 54
|
|
||||||
#group clump7 id <> 54 63
|
|
||||||
#group clump8 id <> 63 72
|
|
||||||
#group clump9 id <> 72 81
|
|
||||||
|
|
||||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
|
||||||
|
|
||||||
# 2 chains of connected bodies
|
|
||||||
|
|
||||||
#group clump1 id <> 1 9
|
|
||||||
#group clump2 id <> 9 18
|
|
||||||
#group clump3 id <> 18 27
|
|
||||||
#group clump4 id <> 27 36
|
|
||||||
#group clump5 id <> 37 45
|
|
||||||
#group clump6 id <> 45 54
|
|
||||||
#group clump7 id <> 54 63
|
|
||||||
#group clump8 id <> 63 72
|
|
||||||
#group clump9 id <> 72 81
|
|
||||||
|
|
||||||
#fix 1 all poems group clump1 clump2 clump3 clump4
|
|
||||||
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
|
||||||
|
|
||||||
neigh_modify exclude group clump1 clump1
|
|
||||||
neigh_modify exclude group clump2 clump2
|
|
||||||
neigh_modify exclude group clump3 clump3
|
|
||||||
neigh_modify exclude group clump4 clump4
|
|
||||||
neigh_modify exclude group clump5 clump5
|
|
||||||
neigh_modify exclude group clump6 clump6
|
|
||||||
neigh_modify exclude group clump7 clump7
|
|
||||||
neigh_modify exclude group clump8 clump8
|
|
||||||
neigh_modify exclude group clump9 clump9
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
dump 1 all atom 50 dump.rigid
|
|
||||||
|
|
||||||
timestep 0.0001
|
|
||||||
thermo 50
|
|
||||||
run 10000
|
|
||||||
Memory usage per processor = 1.86288 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 115.29439 5235.9179 0 5272.2142 -2.7403788
|
|
||||||
50 14910.685 571.71558 0 5265.82 32.006171
|
|
||||||
100 16298.442 136.66184 0 5267.653 16.444229
|
|
||||||
150 16682.606 17.490511 0 5269.4219 14.900344
|
|
||||||
200 16733.929 1.372872 0 5269.4617 14.569267
|
|
||||||
250 16738.853 -0.15252816 0 5269.4864 14.496404
|
|
||||||
300 16738.588 -0.055171335 0 5269.5002 14.496025
|
|
||||||
350 16738.492 -0.017444677 0 5269.5077 14.496446
|
|
||||||
400 16738.464 -0.0060102023 0 5269.5104 14.496618
|
|
||||||
450 16738.455 -0.0012713351 0 5269.5124 14.496701
|
|
||||||
500 16738.455 -0.00081068621 0 5269.5128 14.496709
|
|
||||||
550 16738.455 -0.00083203497 0 5269.5129 14.496707
|
|
||||||
600 16738.455 -0.00058355356 0 5269.5131 14.496709
|
|
||||||
650 16738.455 -0.00047226704 0 5269.5131 14.496708
|
|
||||||
700 16738.455 0 0 5269.5136 14.496713
|
|
||||||
750 16738.455 0 0 5269.5136 14.49671
|
|
||||||
800 16738.455 0 0 5269.5137 14.496709
|
|
||||||
850 16738.455 0 0 5269.5137 14.49671
|
|
||||||
900 16738.456 0 0 5269.5138 14.496713
|
|
||||||
950 16738.462 -0.0035323872 0 5269.5122 14.496671
|
|
||||||
1000 16738.586 -0.051135144 0 5269.5036 14.496229
|
|
||||||
1050 16737.358 0.32995057 0 5269.4981 14.525763
|
|
||||||
1100 16737.892 0.16210246 0 5269.4984 14.531983
|
|
||||||
1150 16738.703 -0.089235095 0 5269.5025 14.509899
|
|
||||||
1200 16738.466 -0.0075446243 0 5269.5096 14.510615
|
|
||||||
1250 16738.456 0 0 5269.514 14.510704
|
|
||||||
1300 16738.457 0 0 5269.5141 14.510701
|
|
||||||
1350 16738.457 0 0 5269.5141 14.510699
|
|
||||||
1400 16738.457 -0.00044736511 0 5269.5138 14.510693
|
|
||||||
1450 16738.458 -0.0010971179 0 5269.5134 14.510687
|
|
||||||
1500 16738.458 -0.00057885428 0 5269.5139 14.510698
|
|
||||||
1550 16738.457 0 0 5269.5143 14.51071
|
|
||||||
1600 16738.457 0 0 5269.5144 14.510712
|
|
||||||
1650 16738.457 0 0 5269.5144 14.510712
|
|
||||||
1700 16738.458 0 0 5269.5144 14.51071
|
|
||||||
1750 16738.458 0 0 5269.5145 14.510708
|
|
||||||
1800 16738.458 0 0 5269.5145 14.510706
|
|
||||||
1850 16738.458 0 0 5269.5146 14.510705
|
|
||||||
1900 16738.458 0 0 5269.5146 14.510706
|
|
||||||
1950 16738.465 -0.0031733615 0 5269.5134 14.510659
|
|
||||||
2000 16738.491 -0.013255268 0 5269.5117 14.510532
|
|
||||||
2050 16738.556 -0.0365811 0 5269.5087 14.51029
|
|
||||||
2100 16738.633 -0.063209659 0 5269.5065 14.510219
|
|
||||||
2150 16738.607 -0.05601761 0 5269.5055 14.510231
|
|
||||||
2200 16738.557 -0.038423032 0 5269.5072 14.510404
|
|
||||||
2250 16738.515 -0.023709918 0 5269.5088 14.510539
|
|
||||||
2300 16738.489 -0.013249035 0 5269.5111 14.510621
|
|
||||||
2350 16738.468 -0.0045563719 0 5269.5131 14.510714
|
|
||||||
2400 16738.46 -0.00052194273 0 5269.5146 14.510771
|
|
||||||
2450 16738.464 -0.0023259756 0 5269.514 14.510746
|
|
||||||
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
|
|
||||||
2550 16738.581 -0.044940117 0 5269.5085 14.510315
|
|
||||||
2600 16738.427 -7.9722832e-05 0 5269.5046 14.510657
|
|
||||||
2650 16733.017 1.705148 0 5269.5067 14.596295
|
|
||||||
2700 16738.761 -0.10614946 0 5269.5038 14.499584
|
|
||||||
2750 16733.973 1.4038179 0 5269.5064 14.598107
|
|
||||||
2800 16738.585 -0.046813448 0 5269.5076 14.511073
|
|
||||||
2850 16738.487 -0.012558719 0 5269.5111 14.510111
|
|
||||||
2900 16738.465 -0.0026252725 0 5269.514 14.510277
|
|
||||||
2950 16738.476 -0.0082220764 0 5269.512 14.510223
|
|
||||||
3000 16738.66 -0.071284779 0 5269.507 14.509758
|
|
||||||
3050 16715.332 7.2419351 0 5269.476 14.870305
|
|
||||||
3100 16653.226 26.818761 0 5269.5009 14.496764
|
|
||||||
3150 16739.351 -0.30690375 0 5269.4886 13.643904
|
|
||||||
3200 16733.238 1.6025328 0 5269.4737 12.016934
|
|
||||||
3250 16734.374 1.2554428 0 5269.4841 11.963561
|
|
||||||
3300 16732.156 1.9585967 0 5269.4893 12.234024
|
|
||||||
3350 16738.655 -0.079693236 0 5269.497 12.092757
|
|
||||||
3400 16738.543 -0.042215005 0 5269.4991 12.092809
|
|
||||||
3450 16738.591 -0.059327511 0 5269.4972 12.092536
|
|
||||||
3500 16738.759 -0.11761245 0 5269.4918 12.09203
|
|
||||||
3550 16713.405 7.846062 0 5269.4737 12.389816
|
|
||||||
3600 16734.939 1.0821936 0 5269.4891 12.173591
|
|
||||||
3650 16738.808 -0.13663195 0 5269.4882 12.027009
|
|
||||||
3700 16738.602 -0.070934367 0 5269.4889 12.025288
|
|
||||||
3750 16737.731 0.20706557 0 5269.4927 12.061948
|
|
||||||
3800 16738.578 -0.05582043 0 5269.4965 12.035665
|
|
||||||
3850 16738.471 -0.016307928 0 5269.5024 12.035302
|
|
||||||
3900 16738.449 -0.0058182199 0 5269.5059 12.035401
|
|
||||||
3950 16738.439 -0.0012027325 0 5269.5074 12.035461
|
|
||||||
4000 16738.436 -0.00020698452 0 5269.5075 12.035469
|
|
||||||
4050 16738.437 0 0 5269.5078 12.035454
|
|
||||||
4100 16738.437 0 0 5269.508 12.035435
|
|
||||||
4150 16738.438 0 0 5269.5081 12.035426
|
|
||||||
4200 16738.438 0 0 5269.5083 12.035432
|
|
||||||
4250 16738.439 0 0 5269.5085 12.035447
|
|
||||||
4300 16738.439 0 0 5269.5086 12.035463
|
|
||||||
4350 16738.44 0 0 5269.5087 12.035474
|
|
||||||
4400 16738.44 0 0 5269.5088 12.035478
|
|
||||||
4450 16738.44 0 0 5269.5089 12.035474
|
|
||||||
4500 16738.44 0 0 5269.509 12.035462
|
|
||||||
4550 16738.441 0 0 5269.5092 12.035449
|
|
||||||
4600 16738.441 0 0 5269.5093 12.035445
|
|
||||||
4650 16738.442 0 0 5269.5095 12.035451
|
|
||||||
4700 16738.442 0 0 5269.5096 12.03546
|
|
||||||
4750 16738.443 0 0 5269.5097 12.035465
|
|
||||||
4800 16738.443 0 0 5269.5098 12.035466
|
|
||||||
4850 16738.443 0 0 5269.51 12.035463
|
|
||||||
4900 16738.444 0 0 5269.5101 12.035456
|
|
||||||
4950 16738.444 0 0 5269.5102 12.035447
|
|
||||||
5000 16738.445 0 0 5269.5104 12.03544
|
|
||||||
5050 16738.445 0 0 5269.5105 12.035442
|
|
||||||
5100 16738.446 0 0 5269.5107 12.035455
|
|
||||||
5150 16738.446 0 0 5269.5108 12.03547
|
|
||||||
5200 16738.446 0 0 5269.5109 12.035479
|
|
||||||
5250 16738.447 0 0 5269.511 12.035479
|
|
||||||
5300 16738.447 0 0 5269.5111 12.03547
|
|
||||||
5350 16738.447 0 0 5269.5112 12.035454
|
|
||||||
5400 16738.448 0 0 5269.5113 12.035434
|
|
||||||
5450 16738.448 0 0 5269.5115 12.03542
|
|
||||||
5500 16738.449 0 0 5269.5117 12.035422
|
|
||||||
5550 16738.457 -0.0030919234 0 5269.5111 12.035383
|
|
||||||
5600 16738.51 -0.021618357 0 5269.5092 12.035106
|
|
||||||
5650 16738.622 -0.059214788 0 5269.507 12.035694
|
|
||||||
5700 16395.28 108.06942 0 5269.5463 24.369038
|
|
||||||
5750 16738.544 -0.033973429 0 5269.5077 12.011261
|
|
||||||
5800 16738.456 -0.0037013529 0 5269.5102 12.011675
|
|
||||||
5850 16738.451 0 0 5269.5123 12.011709
|
|
||||||
5900 16738.451 -0.00022115871 0 5269.5122 12.011687
|
|
||||||
5950 16738.452 -0.00024253349 0 5269.5124 12.011678
|
|
||||||
6000 16738.452 0 0 5269.5128 12.011688
|
|
||||||
6050 16738.453 0 0 5269.513 12.011702
|
|
||||||
6100 16738.453 0 0 5269.5131 12.011716
|
|
||||||
6150 16738.454 0 0 5269.5132 12.011725
|
|
||||||
6200 16738.454 0 0 5269.5133 12.011728
|
|
||||||
6250 16738.454 0 0 5269.5134 12.011723
|
|
||||||
6300 16738.455 0 0 5269.5135 12.011712
|
|
||||||
6350 16738.455 0 0 5269.5137 12.0117
|
|
||||||
6400 16738.456 0 0 5269.5138 12.011697
|
|
||||||
6450 16738.456 0 0 5269.514 12.011704
|
|
||||||
6500 16738.456 0 0 5269.5141 12.011714
|
|
||||||
6550 16738.457 0 0 5269.5142 12.011719
|
|
||||||
6600 16738.457 0 0 5269.5143 12.011718
|
|
||||||
6650 16738.458 0 0 5269.5144 12.011713
|
|
||||||
6700 16738.458 0 0 5269.5146 12.011705
|
|
||||||
6750 16738.459 0 0 5269.5147 12.011696
|
|
||||||
6800 16738.459 0 0 5269.5149 12.01169
|
|
||||||
6850 16738.46 0 0 5269.515 12.011695
|
|
||||||
6900 16738.46 0 0 5269.5152 12.01171
|
|
||||||
6950 16738.46 0 0 5269.5153 12.011726
|
|
||||||
7000 16738.461 0 0 5269.5154 12.011736
|
|
||||||
7050 16738.461 0 0 5269.5155 12.011737
|
|
||||||
7100 16738.461 0 0 5269.5155 12.011728
|
|
||||||
7150 16738.461 0 0 5269.5156 12.011712
|
|
||||||
7200 16738.462 0 0 5269.5158 12.011691
|
|
||||||
7250 16738.463 0 0 5269.516 12.011676
|
|
||||||
7300 16738.463 0 0 5269.5162 12.011677
|
|
||||||
7350 16738.464 0 0 5269.5164 12.011693
|
|
||||||
7400 16738.464 0 0 5269.5165 12.011713
|
|
||||||
7450 16738.465 0 0 5269.5166 12.011729
|
|
||||||
7500 16738.465 0 0 5269.5167 12.011736
|
|
||||||
7550 16738.465 0 0 5269.5168 12.011734
|
|
||||||
7600 16738.465 0 0 5269.5168 12.011722
|
|
||||||
7650 16738.466 0 0 5269.517 12.011704
|
|
||||||
7700 16738.466 0 0 5269.5171 12.011687
|
|
||||||
7750 16738.467 0 0 5269.5173 12.011681
|
|
||||||
7800 16738.467 0 0 5269.5175 12.011687
|
|
||||||
7850 16738.468 0 0 5269.5176 12.0117
|
|
||||||
7900 16738.468 0 0 5269.5178 12.011712
|
|
||||||
7950 16738.469 0 0 5269.5179 12.011721
|
|
||||||
8000 16738.469 0 0 5269.518 12.011724
|
|
||||||
8050 16738.469 0 0 5269.5181 12.01172
|
|
||||||
8100 16738.47 0 0 5269.5182 12.011709
|
|
||||||
8150 16738.47 0 0 5269.5183 12.0117
|
|
||||||
8200 16738.47 0 0 5269.5185 12.0117
|
|
||||||
8250 16738.471 0 0 5269.5186 12.011709
|
|
||||||
8300 16738.471 0 0 5269.5187 12.011719
|
|
||||||
8350 16738.472 0 0 5269.5189 12.011723
|
|
||||||
8400 16738.472 0 0 5269.519 12.01172
|
|
||||||
8450 16738.473 -0.00039690661 0 5269.5189 12.011706
|
|
||||||
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
|
|
||||||
8550 16738.483 -0.0045307409 0 5269.5178 12.01162
|
|
||||||
8600 16738.474 -0.00076532814 0 5269.5189 12.011681
|
|
||||||
8650 16738.474 0 0 5269.5197 12.011699
|
|
||||||
8700 16738.475 0 0 5269.5199 12.011715
|
|
||||||
8750 16738.475 0 0 5269.52 12.011732
|
|
||||||
8800 16738.475 0 0 5269.52 12.011743
|
|
||||||
8850 16738.476 0 0 5269.5201 12.011744
|
|
||||||
8900 16738.476 0 0 5269.5202 12.011735
|
|
||||||
8950 16738.476 0 0 5269.5203 12.011719
|
|
||||||
9000 16738.477 0 0 5269.5205 12.011698
|
|
||||||
9050 16738.477 0 0 5269.5206 12.011683
|
|
||||||
9100 16738.478 0 0 5269.5208 12.011684
|
|
||||||
9150 16738.479 0 0 5269.521 12.011701
|
|
||||||
9200 16738.479 0 0 5269.5212 12.011722
|
|
||||||
9250 16738.479 0 0 5269.5213 12.011738
|
|
||||||
9300 16738.48 0 0 5269.5214 12.011746
|
|
||||||
9350 16738.48 0 0 5269.5214 12.011744
|
|
||||||
9400 16738.48 0 0 5269.5215 12.011732
|
|
||||||
9450 16738.48 0 0 5269.5216 12.011715
|
|
||||||
9500 16738.481 -0.0003765244 0 5269.5216 12.011692
|
|
||||||
9550 16738.493 -0.0053156165 0 5269.5203 12.011611
|
|
||||||
9600 16738.549 -0.026814372 0 5269.5163 12.011415
|
|
||||||
9650 16738.765 -0.10191524 0 5269.5092 12.011013
|
|
||||||
9700 16735.041 1.0589899 0 5269.4979 12.062708
|
|
||||||
9750 16738.013 0.13550096 0 5269.5101 11.407246
|
|
||||||
9800 16738.512 -0.011620327 0 5269.5201 11.394974
|
|
||||||
9850 16738.489 -0.00067270505 0 5269.5237 11.395098
|
|
||||||
9900 16738.489 -0.00024984559 0 5269.5242 11.395085
|
|
||||||
9950 16738.49 0 0 5269.5245 11.395077
|
|
||||||
10000 16738.49 0 0 5269.5246 11.395075
|
|
||||||
Loop time of 0.137668 on 1 procs for 10000 steps with 81 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.00791883 (5.75212)
|
|
||||||
Neigh time (%) = 0.0309033 (22.4477)
|
|
||||||
Comm time (%) = 0.0089097 (6.47187)
|
|
||||||
Outpt time (%) = 0.015656 (11.3723)
|
|
||||||
Other time (%) = 0.0742803 (53.956)
|
|
||||||
|
|
||||||
Nlocal: 81 ave 81 max 81 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 84 ave 84 max 84 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 0
|
|
||||||
Ave neighs/atom = 0
|
|
||||||
Neighbor list builds = 998
|
|
||||||
Dangerous builds = 997
|
|
||||||
@ -1,306 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Simple rigid body system
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
|
|
||||||
read_data data.rigid
|
|
||||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
81 atoms
|
|
||||||
|
|
||||||
velocity all create 100.0 4928459
|
|
||||||
|
|
||||||
# unconnected bodies
|
|
||||||
|
|
||||||
group clump1 id <> 1 9
|
|
||||||
9 atoms in group clump1
|
|
||||||
group clump2 id <> 10 18
|
|
||||||
9 atoms in group clump2
|
|
||||||
group clump3 id <> 19 27
|
|
||||||
9 atoms in group clump3
|
|
||||||
group clump4 id <> 28 36
|
|
||||||
9 atoms in group clump4
|
|
||||||
group clump5 id <> 37 45
|
|
||||||
9 atoms in group clump5
|
|
||||||
group clump6 id <> 46 54
|
|
||||||
9 atoms in group clump6
|
|
||||||
group clump7 id <> 55 63
|
|
||||||
9 atoms in group clump7
|
|
||||||
group clump8 id <> 64 72
|
|
||||||
9 atoms in group clump8
|
|
||||||
group clump9 id <> 73 81
|
|
||||||
9 atoms in group clump9
|
|
||||||
|
|
||||||
fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
|
||||||
9 rigid bodies with 81 atoms
|
|
||||||
|
|
||||||
# 1 chain of connected bodies
|
|
||||||
|
|
||||||
#group clump1 id <> 1 9
|
|
||||||
#group clump2 id <> 9 18
|
|
||||||
#group clump3 id <> 18 27
|
|
||||||
#group clump4 id <> 27 36
|
|
||||||
#group clump5 id <> 36 45
|
|
||||||
#group clump6 id <> 45 54
|
|
||||||
#group clump7 id <> 54 63
|
|
||||||
#group clump8 id <> 63 72
|
|
||||||
#group clump9 id <> 72 81
|
|
||||||
|
|
||||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
|
||||||
|
|
||||||
# 2 chains of connected bodies
|
|
||||||
|
|
||||||
#group clump1 id <> 1 9
|
|
||||||
#group clump2 id <> 9 18
|
|
||||||
#group clump3 id <> 18 27
|
|
||||||
#group clump4 id <> 27 36
|
|
||||||
#group clump5 id <> 37 45
|
|
||||||
#group clump6 id <> 45 54
|
|
||||||
#group clump7 id <> 54 63
|
|
||||||
#group clump8 id <> 63 72
|
|
||||||
#group clump9 id <> 72 81
|
|
||||||
|
|
||||||
#fix 1 all poems group clump1 clump2 clump3 clump4
|
|
||||||
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
|
||||||
|
|
||||||
neigh_modify exclude group clump1 clump1
|
|
||||||
neigh_modify exclude group clump2 clump2
|
|
||||||
neigh_modify exclude group clump3 clump3
|
|
||||||
neigh_modify exclude group clump4 clump4
|
|
||||||
neigh_modify exclude group clump5 clump5
|
|
||||||
neigh_modify exclude group clump6 clump6
|
|
||||||
neigh_modify exclude group clump7 clump7
|
|
||||||
neigh_modify exclude group clump8 clump8
|
|
||||||
neigh_modify exclude group clump9 clump9
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
dump 1 all atom 50 dump.rigid
|
|
||||||
|
|
||||||
timestep 0.0001
|
|
||||||
thermo 50
|
|
||||||
run 10000
|
|
||||||
Memory usage per processor = 1.82479 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 115.29439 5235.9179 0 5272.2142 -2.7403788
|
|
||||||
50 14910.685 571.71558 0 5265.82 32.006171
|
|
||||||
100 16298.442 136.66184 0 5267.653 16.444229
|
|
||||||
150 16682.606 17.490511 0 5269.4219 14.900344
|
|
||||||
200 16733.929 1.372872 0 5269.4617 14.569267
|
|
||||||
250 16738.853 -0.15252816 0 5269.4864 14.496404
|
|
||||||
300 16738.588 -0.055171335 0 5269.5002 14.496025
|
|
||||||
350 16738.492 -0.017444677 0 5269.5077 14.496446
|
|
||||||
400 16738.464 -0.0060102023 0 5269.5104 14.496618
|
|
||||||
450 16738.455 -0.0012713351 0 5269.5124 14.496701
|
|
||||||
500 16738.455 -0.00081068621 0 5269.5128 14.496709
|
|
||||||
550 16738.455 -0.00083203497 0 5269.5129 14.496707
|
|
||||||
600 16738.455 -0.00058355356 0 5269.5131 14.496709
|
|
||||||
650 16738.455 -0.00047226704 0 5269.5131 14.496708
|
|
||||||
700 16738.455 0 0 5269.5136 14.496713
|
|
||||||
750 16738.455 0 0 5269.5136 14.49671
|
|
||||||
800 16738.455 0 0 5269.5137 14.496709
|
|
||||||
850 16738.455 0 0 5269.5137 14.49671
|
|
||||||
900 16738.456 0 0 5269.5138 14.496713
|
|
||||||
950 16738.462 -0.0035323872 0 5269.5122 14.496671
|
|
||||||
1000 16738.586 -0.051135144 0 5269.5036 14.496229
|
|
||||||
1050 16737.358 0.32995057 0 5269.4981 14.525763
|
|
||||||
1100 16737.892 0.16210246 0 5269.4984 14.531983
|
|
||||||
1150 16738.703 -0.089235095 0 5269.5025 14.509899
|
|
||||||
1200 16738.466 -0.0075446243 0 5269.5096 14.510615
|
|
||||||
1250 16738.456 0 0 5269.514 14.510704
|
|
||||||
1300 16738.457 0 0 5269.5141 14.510701
|
|
||||||
1350 16738.457 0 0 5269.5141 14.510699
|
|
||||||
1400 16738.457 -0.00044736511 0 5269.5138 14.510693
|
|
||||||
1450 16738.458 -0.0010971179 0 5269.5134 14.510687
|
|
||||||
1500 16738.458 -0.00057885428 0 5269.5139 14.510698
|
|
||||||
1550 16738.457 0 0 5269.5143 14.51071
|
|
||||||
1600 16738.457 0 0 5269.5144 14.510712
|
|
||||||
1650 16738.457 0 0 5269.5144 14.510712
|
|
||||||
1700 16738.458 0 0 5269.5144 14.51071
|
|
||||||
1750 16738.458 0 0 5269.5145 14.510708
|
|
||||||
1800 16738.458 0 0 5269.5145 14.510706
|
|
||||||
1850 16738.458 0 0 5269.5146 14.510705
|
|
||||||
1900 16738.458 0 0 5269.5146 14.510706
|
|
||||||
1950 16738.465 -0.0031733615 0 5269.5134 14.510659
|
|
||||||
2000 16738.491 -0.013255268 0 5269.5117 14.510532
|
|
||||||
2050 16738.556 -0.0365811 0 5269.5087 14.51029
|
|
||||||
2100 16738.633 -0.063209659 0 5269.5065 14.510219
|
|
||||||
2150 16738.607 -0.05601761 0 5269.5055 14.510231
|
|
||||||
2200 16738.557 -0.038423032 0 5269.5072 14.510404
|
|
||||||
2250 16738.515 -0.023709918 0 5269.5088 14.510539
|
|
||||||
2300 16738.489 -0.013249035 0 5269.5111 14.510621
|
|
||||||
2350 16738.468 -0.0045563719 0 5269.5131 14.510714
|
|
||||||
2400 16738.46 -0.00052194273 0 5269.5146 14.510771
|
|
||||||
2450 16738.464 -0.0023259756 0 5269.514 14.510746
|
|
||||||
2500 16738.468 -0.0051929186 0 5269.5127 14.510731
|
|
||||||
2550 16738.581 -0.044940117 0 5269.5085 14.510315
|
|
||||||
2600 16738.427 -7.9722853e-05 0 5269.5046 14.510657
|
|
||||||
2650 16733.017 1.705148 0 5269.5067 14.596295
|
|
||||||
2700 16738.761 -0.10614946 0 5269.5038 14.499584
|
|
||||||
2750 16733.973 1.4038179 0 5269.5064 14.598107
|
|
||||||
2800 16738.585 -0.046813448 0 5269.5076 14.511073
|
|
||||||
2850 16738.487 -0.012558719 0 5269.5111 14.510111
|
|
||||||
2900 16738.465 -0.0026252725 0 5269.514 14.510277
|
|
||||||
2950 16738.476 -0.0082220764 0 5269.512 14.510223
|
|
||||||
3000 16738.66 -0.071284779 0 5269.507 14.509758
|
|
||||||
3050 16715.332 7.2419351 0 5269.476 14.870305
|
|
||||||
3100 16653.226 26.818761 0 5269.5009 14.496764
|
|
||||||
3150 16739.351 -0.30690375 0 5269.4886 13.643904
|
|
||||||
3200 16733.238 1.6025328 0 5269.4737 12.016934
|
|
||||||
3250 16734.374 1.2554428 0 5269.4841 11.963561
|
|
||||||
3300 16732.156 1.9585967 0 5269.4893 12.234024
|
|
||||||
3350 16738.655 -0.079693236 0 5269.497 12.092757
|
|
||||||
3400 16738.543 -0.042215005 0 5269.4991 12.092809
|
|
||||||
3450 16738.591 -0.059327511 0 5269.4972 12.092536
|
|
||||||
3500 16738.759 -0.11761245 0 5269.4918 12.09203
|
|
||||||
3550 16713.405 7.846062 0 5269.4737 12.389816
|
|
||||||
3600 16734.939 1.0821936 0 5269.4891 12.173591
|
|
||||||
3650 16738.808 -0.13663194 0 5269.4882 12.027009
|
|
||||||
3700 16738.602 -0.070934367 0 5269.4889 12.025288
|
|
||||||
3750 16737.731 0.20706557 0 5269.4927 12.061948
|
|
||||||
3800 16738.578 -0.05582043 0 5269.4965 12.035665
|
|
||||||
3850 16738.471 -0.016307928 0 5269.5024 12.035302
|
|
||||||
3900 16738.449 -0.0058182199 0 5269.5059 12.035401
|
|
||||||
3950 16738.439 -0.0012027325 0 5269.5074 12.035461
|
|
||||||
4000 16738.436 -0.00020698452 0 5269.5075 12.035469
|
|
||||||
4050 16738.437 0 0 5269.5078 12.035454
|
|
||||||
4100 16738.437 0 0 5269.508 12.035435
|
|
||||||
4150 16738.438 0 0 5269.5081 12.035426
|
|
||||||
4200 16738.438 0 0 5269.5083 12.035432
|
|
||||||
4250 16738.439 0 0 5269.5085 12.035447
|
|
||||||
4300 16738.439 0 0 5269.5086 12.035463
|
|
||||||
4350 16738.44 0 0 5269.5087 12.035474
|
|
||||||
4400 16738.44 0 0 5269.5088 12.035478
|
|
||||||
4450 16738.44 0 0 5269.5089 12.035474
|
|
||||||
4500 16738.44 0 0 5269.509 12.035462
|
|
||||||
4550 16738.441 0 0 5269.5092 12.035449
|
|
||||||
4600 16738.441 0 0 5269.5093 12.035445
|
|
||||||
4650 16738.442 0 0 5269.5095 12.035451
|
|
||||||
4700 16738.442 0 0 5269.5096 12.03546
|
|
||||||
4750 16738.443 0 0 5269.5097 12.035465
|
|
||||||
4800 16738.443 0 0 5269.5098 12.035466
|
|
||||||
4850 16738.443 0 0 5269.51 12.035463
|
|
||||||
4900 16738.444 0 0 5269.5101 12.035456
|
|
||||||
4950 16738.444 0 0 5269.5102 12.035447
|
|
||||||
5000 16738.445 0 0 5269.5104 12.03544
|
|
||||||
5050 16738.445 0 0 5269.5105 12.035442
|
|
||||||
5100 16738.446 0 0 5269.5107 12.035455
|
|
||||||
5150 16738.446 0 0 5269.5108 12.03547
|
|
||||||
5200 16738.446 0 0 5269.5109 12.035479
|
|
||||||
5250 16738.447 0 0 5269.511 12.035479
|
|
||||||
5300 16738.447 0 0 5269.5111 12.03547
|
|
||||||
5350 16738.447 0 0 5269.5112 12.035454
|
|
||||||
5400 16738.448 0 0 5269.5113 12.035434
|
|
||||||
5450 16738.448 0 0 5269.5115 12.03542
|
|
||||||
5500 16738.449 0 0 5269.5117 12.035422
|
|
||||||
5550 16738.457 -0.0030919234 0 5269.5111 12.035383
|
|
||||||
5600 16738.51 -0.021618357 0 5269.5092 12.035106
|
|
||||||
5650 16738.622 -0.059214788 0 5269.507 12.035694
|
|
||||||
5700 16395.28 108.06942 0 5269.5463 24.369038
|
|
||||||
5750 16738.544 -0.033973429 0 5269.5077 12.011261
|
|
||||||
5800 16738.456 -0.0037013529 0 5269.5102 12.011675
|
|
||||||
5850 16738.451 0 0 5269.5123 12.011709
|
|
||||||
5900 16738.451 -0.00022115871 0 5269.5122 12.011687
|
|
||||||
5950 16738.452 -0.00024253349 0 5269.5124 12.011678
|
|
||||||
6000 16738.452 0 0 5269.5128 12.011688
|
|
||||||
6050 16738.453 0 0 5269.513 12.011702
|
|
||||||
6100 16738.453 0 0 5269.5131 12.011716
|
|
||||||
6150 16738.454 0 0 5269.5132 12.011725
|
|
||||||
6200 16738.454 0 0 5269.5133 12.011728
|
|
||||||
6250 16738.454 0 0 5269.5134 12.011723
|
|
||||||
6300 16738.455 0 0 5269.5135 12.011712
|
|
||||||
6350 16738.455 0 0 5269.5137 12.0117
|
|
||||||
6400 16738.456 0 0 5269.5138 12.011697
|
|
||||||
6450 16738.456 0 0 5269.514 12.011704
|
|
||||||
6500 16738.456 0 0 5269.5141 12.011714
|
|
||||||
6550 16738.457 0 0 5269.5142 12.011719
|
|
||||||
6600 16738.457 0 0 5269.5143 12.011718
|
|
||||||
6650 16738.458 0 0 5269.5144 12.011713
|
|
||||||
6700 16738.458 0 0 5269.5146 12.011705
|
|
||||||
6750 16738.459 0 0 5269.5147 12.011696
|
|
||||||
6800 16738.459 0 0 5269.5149 12.01169
|
|
||||||
6850 16738.46 0 0 5269.515 12.011695
|
|
||||||
6900 16738.46 0 0 5269.5152 12.01171
|
|
||||||
6950 16738.46 0 0 5269.5153 12.011726
|
|
||||||
7000 16738.461 0 0 5269.5154 12.011736
|
|
||||||
7050 16738.461 0 0 5269.5155 12.011737
|
|
||||||
7100 16738.461 0 0 5269.5155 12.011728
|
|
||||||
7150 16738.461 0 0 5269.5156 12.011712
|
|
||||||
7200 16738.462 0 0 5269.5158 12.011691
|
|
||||||
7250 16738.463 0 0 5269.516 12.011676
|
|
||||||
7300 16738.463 0 0 5269.5162 12.011677
|
|
||||||
7350 16738.464 0 0 5269.5164 12.011693
|
|
||||||
7400 16738.464 0 0 5269.5165 12.011713
|
|
||||||
7450 16738.465 0 0 5269.5166 12.011729
|
|
||||||
7500 16738.465 0 0 5269.5167 12.011736
|
|
||||||
7550 16738.465 0 0 5269.5168 12.011734
|
|
||||||
7600 16738.465 0 0 5269.5168 12.011722
|
|
||||||
7650 16738.466 0 0 5269.517 12.011704
|
|
||||||
7700 16738.466 0 0 5269.5171 12.011687
|
|
||||||
7750 16738.467 0 0 5269.5173 12.011681
|
|
||||||
7800 16738.467 0 0 5269.5175 12.011687
|
|
||||||
7850 16738.468 0 0 5269.5176 12.0117
|
|
||||||
7900 16738.468 0 0 5269.5178 12.011712
|
|
||||||
7950 16738.469 0 0 5269.5179 12.011721
|
|
||||||
8000 16738.469 0 0 5269.518 12.011724
|
|
||||||
8050 16738.469 0 0 5269.5181 12.01172
|
|
||||||
8100 16738.47 0 0 5269.5182 12.011709
|
|
||||||
8150 16738.47 0 0 5269.5183 12.0117
|
|
||||||
8200 16738.47 0 0 5269.5185 12.0117
|
|
||||||
8250 16738.471 0 0 5269.5186 12.011709
|
|
||||||
8300 16738.471 0 0 5269.5187 12.011719
|
|
||||||
8350 16738.472 0 0 5269.5189 12.011723
|
|
||||||
8400 16738.472 0 0 5269.519 12.01172
|
|
||||||
8450 16738.473 -0.00039690662 0 5269.5189 12.011706
|
|
||||||
8500 16738.481 -0.0034646802 0 5269.5182 12.011643
|
|
||||||
8550 16738.483 -0.0045307409 0 5269.5178 12.011621
|
|
||||||
8600 16738.474 -0.00076532813 0 5269.5189 12.011681
|
|
||||||
8650 16738.474 0 0 5269.5197 12.011699
|
|
||||||
8700 16738.475 0 0 5269.5199 12.011715
|
|
||||||
8750 16738.475 0 0 5269.52 12.011732
|
|
||||||
8800 16738.475 0 0 5269.52 12.011743
|
|
||||||
8850 16738.476 0 0 5269.5201 12.011744
|
|
||||||
8900 16738.476 0 0 5269.5202 12.011735
|
|
||||||
8950 16738.476 0 0 5269.5203 12.011719
|
|
||||||
9000 16738.477 0 0 5269.5205 12.011698
|
|
||||||
9050 16738.477 0 0 5269.5206 12.011683
|
|
||||||
9100 16738.478 0 0 5269.5208 12.011684
|
|
||||||
9150 16738.479 0 0 5269.521 12.011701
|
|
||||||
9200 16738.479 0 0 5269.5212 12.011722
|
|
||||||
9250 16738.479 0 0 5269.5213 12.011738
|
|
||||||
9300 16738.48 0 0 5269.5214 12.011746
|
|
||||||
9350 16738.48 0 0 5269.5214 12.011744
|
|
||||||
9400 16738.48 0 0 5269.5215 12.011732
|
|
||||||
9450 16738.48 0 0 5269.5216 12.011715
|
|
||||||
9500 16738.481 -0.00037652439 0 5269.5216 12.011692
|
|
||||||
9550 16738.493 -0.0053156161 0 5269.5203 12.011611
|
|
||||||
9600 16738.549 -0.026814371 0 5269.5163 12.011415
|
|
||||||
9650 16738.765 -0.10191523 0 5269.5092 12.011013
|
|
||||||
9700 16735.041 1.0589894 0 5269.4979 12.062708
|
|
||||||
9750 16738.013 0.13550084 0 5269.5101 11.407245
|
|
||||||
9800 16738.512 -0.011620328 0 5269.5201 11.394973
|
|
||||||
9850 16738.489 -0.00067270545 0 5269.5237 11.395098
|
|
||||||
9900 16738.489 -0.00024984574 0 5269.5242 11.395084
|
|
||||||
9950 16738.49 0 0 5269.5245 11.395076
|
|
||||||
10000 16738.49 0 0 5269.5246 11.395075
|
|
||||||
Loop time of 0.196736 on 4 procs for 10000 steps with 81 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0025723 (1.30749)
|
|
||||||
Neigh time (%) = 0.010328 (5.24968)
|
|
||||||
Comm time (%) = 0.0892789 (45.3801)
|
|
||||||
Outpt time (%) = 0.0199543 (10.1427)
|
|
||||||
Other time (%) = 0.0746023 (37.92)
|
|
||||||
|
|
||||||
Nlocal: 20.25 ave 38 max 3 min
|
|
||||||
Histogram: 1 0 1 0 0 0 1 0 0 1
|
|
||||||
Nghost: 27.25 ave 48 max 13 min
|
|
||||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 0
|
|
||||||
Ave neighs/atom = 0
|
|
||||||
Neighbor list builds = 998
|
|
||||||
Dangerous builds = 997
|
|
||||||
@ -1,306 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Simple rigid body system
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
|
|
||||||
read_data data.rigid
|
|
||||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
81 atoms
|
|
||||||
|
|
||||||
velocity all create 100.0 4928459
|
|
||||||
|
|
||||||
# unconnected bodies
|
|
||||||
|
|
||||||
#group clump1 id <> 1 9
|
|
||||||
#group clump2 id <> 10 18
|
|
||||||
#group clump3 id <> 19 27
|
|
||||||
#group clump4 id <> 28 36
|
|
||||||
#group clump5 id <> 37 45
|
|
||||||
#group clump6 id <> 46 54
|
|
||||||
#group clump7 id <> 55 63
|
|
||||||
#group clump8 id <> 64 72
|
|
||||||
#group clump9 id <> 73 81
|
|
||||||
|
|
||||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
|
||||||
|
|
||||||
# 1 chain of connected bodies
|
|
||||||
|
|
||||||
group clump1 id <> 1 9
|
|
||||||
9 atoms in group clump1
|
|
||||||
group clump2 id <> 9 18
|
|
||||||
10 atoms in group clump2
|
|
||||||
group clump3 id <> 18 27
|
|
||||||
10 atoms in group clump3
|
|
||||||
group clump4 id <> 27 36
|
|
||||||
10 atoms in group clump4
|
|
||||||
group clump5 id <> 36 45
|
|
||||||
10 atoms in group clump5
|
|
||||||
group clump6 id <> 45 54
|
|
||||||
10 atoms in group clump6
|
|
||||||
group clump7 id <> 54 63
|
|
||||||
10 atoms in group clump7
|
|
||||||
group clump8 id <> 63 72
|
|
||||||
10 atoms in group clump8
|
|
||||||
group clump9 id <> 72 81
|
|
||||||
10 atoms in group clump9
|
|
||||||
|
|
||||||
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
|
||||||
1 clusters, 9 bodies, 8 joints, 81 atoms
|
|
||||||
|
|
||||||
# 2 chains of connected bodies
|
|
||||||
|
|
||||||
#group clump1 id <> 1 9
|
|
||||||
#group clump2 id <> 9 18
|
|
||||||
#group clump3 id <> 18 27
|
|
||||||
#group clump4 id <> 27 36
|
|
||||||
#group clump5 id <> 37 45
|
|
||||||
#group clump6 id <> 45 54
|
|
||||||
#group clump7 id <> 54 63
|
|
||||||
#group clump8 id <> 63 72
|
|
||||||
#group clump9 id <> 72 81
|
|
||||||
|
|
||||||
#fix 1 all poems group clump1 clump2 clump3 clump4
|
|
||||||
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
|
||||||
|
|
||||||
neigh_modify exclude group clump1 clump1
|
|
||||||
neigh_modify exclude group clump2 clump2
|
|
||||||
neigh_modify exclude group clump3 clump3
|
|
||||||
neigh_modify exclude group clump4 clump4
|
|
||||||
neigh_modify exclude group clump5 clump5
|
|
||||||
neigh_modify exclude group clump6 clump6
|
|
||||||
neigh_modify exclude group clump7 clump7
|
|
||||||
neigh_modify exclude group clump8 clump8
|
|
||||||
neigh_modify exclude group clump9 clump9
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
dump 1 all atom 50 dump.rigid
|
|
||||||
|
|
||||||
timestep 0.0001
|
|
||||||
thermo 50
|
|
||||||
run 10000
|
|
||||||
Memory usage per processor = 1.9398 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 217.7783 3430.3907 0 3466.6871 -2.7403788
|
|
||||||
50 13679.637 1404.2468 0 3684.1863 12.446066
|
|
||||||
100 16777.225 888.87665 0 3685.0808 -31.828677
|
|
||||||
150 19595.365 418.45042 0 3684.3446 40.709078
|
|
||||||
200 18524.188 596.47273 0 3683.8375 -0.8159371
|
|
||||||
250 21015.789 180.96521 0 3683.5967 -10.042469
|
|
||||||
300 20785.513 219.25314 0 3683.5053 2.6452719
|
|
||||||
350 21072.46 171.2554 0 3683.3321 7.0609024
|
|
||||||
400 19956.414 356.36381 0 3682.4328 19.320259
|
|
||||||
450 20724.42 227.73284 0 3681.8028 8.1259249
|
|
||||||
500 20152.578 322.71466 0 3681.4777 5.4929878
|
|
||||||
550 20017.022 345.29701 0 3681.4673 5.4661666
|
|
||||||
600 17897.743 698.72196 0 3681.6791 3.2854742
|
|
||||||
650 17297.758 796.60256 0 3679.5623 15.191113
|
|
||||||
700 18581.934 584.29715 0 3681.2861 5.1588289
|
|
||||||
750 21774.158 52.821062 0 3681.8474 -10.775664
|
|
||||||
800 21604.055 81.188546 0 3681.8644 -3.2045743
|
|
||||||
850 17821.483 711.53827 0 3681.7854 7.4384278
|
|
||||||
900 21033.292 175.98127 0 3681.5299 -16.345167
|
|
||||||
950 20968.166 186.59847 0 3681.2929 -2.330456
|
|
||||||
1000 20490.66 266.19375 0 3681.3037 11.787983
|
|
||||||
1050 20222.396 310.94072 0 3681.34 -8.3459539
|
|
||||||
1100 21321.687 127.61533 0 3681.2299 -1.2184717
|
|
||||||
1150 20849.582 206.01695 0 3680.9472 -0.86699139
|
|
||||||
1200 21815.003 45.317413 0 3681.1512 1.5988314
|
|
||||||
1250 18655.437 572.41453 0 3681.654 10.064079
|
|
||||||
1300 20780.781 217.36508 0 3680.8286 6.0538613
|
|
||||||
1350 20558.971 254.36484 0 3680.8601 -3.6773928
|
|
||||||
1400 21485.029 99.812897 0 3680.6511 -16.185475
|
|
||||||
1450 21771.107 52.159622 0 3680.6775 -2.4756668
|
|
||||||
1500 21520.948 93.50391 0 3680.3286 2.1023576
|
|
||||||
1550 21351.418 121.68135 0 3680.2511 5.5159926
|
|
||||||
1600 20778.805 216.92181 0 3680.0559 15.089192
|
|
||||||
1650 21477.637 100.21848 0 3679.8247 -1.1045589
|
|
||||||
1700 18501.336 596.47967 0 3680.0357 -15.679718
|
|
||||||
1750 18563.641 587.34804 0 3681.2882 33.532242
|
|
||||||
1800 19110.182 494.82394 0 3679.8543 18.024056
|
|
||||||
1850 21364.187 119.23612 0 3679.9339 2.5290785
|
|
||||||
1900 20146.615 322.15055 0 3679.9197 5.7314455
|
|
||||||
1950 20692.672 231.25319 0 3680.0319 4.2977815
|
|
||||||
2000 20943.904 189.11228 0 3679.7629 -22.6447
|
|
||||||
2050 19667.984 401.84213 0 3679.8394 3.6248494
|
|
||||||
2100 20280.339 299.77895 0 3679.8354 7.480669
|
|
||||||
2150 19181.64 483.55835 0 3680.4983 22.624694
|
|
||||||
2200 21300.479 130.65196 0 3680.7318 4.7093384
|
|
||||||
2250 20486.287 266.74857 0 3681.1297 -8.6495123
|
|
||||||
2300 18651.575 572.50504 0 3681.1009 -5.261082
|
|
||||||
2350 21514.238 95.495372 0 3681.2017 -9.3698609
|
|
||||||
2400 21465.082 103.76223 0 3681.2758 -29.530492
|
|
||||||
2450 20102.547 331.8625 0 3682.2869 35.630207
|
|
||||||
2500 20766.689 221.28369 0 3682.3986 -12.4229
|
|
||||||
2550 20456.257 272.87511 0 3682.2513 -22.515235
|
|
||||||
2600 21464.354 104.88637 0 3682.2788 -10.110008
|
|
||||||
2650 20885.777 201.39511 0 3682.358 5.0268371
|
|
||||||
2700 18576.387 586.63809 0 3682.7026 22.269183
|
|
||||||
2750 21023.584 178.26789 0 3682.1985 -8.8172166
|
|
||||||
2800 21363.884 121.51908 0 3682.1664 -6.913586
|
|
||||||
2850 17264.155 805.16849 0 3682.5276 29.921611
|
|
||||||
2900 19751.146 390.19286 0 3682.0506 8.8575471
|
|
||||||
2950 21171.167 153.48579 0 3682.0136 1.9171651
|
|
||||||
3000 18698.646 565.2524 0 3681.6934 -16.611709
|
|
||||||
3050 19756.096 389.49951 0 3682.1822 0.79771573
|
|
||||||
3100 20716.934 229.53125 0 3682.3536 18.675629
|
|
||||||
3150 21107.033 164.26375 0 3682.1026 6.292817
|
|
||||||
3200 21194.557 149.62327 0 3682.0495 0.40762301
|
|
||||||
3250 19019.061 511.83944 0 3681.683 -1.0191767
|
|
||||||
3300 19904.232 364.91979 0 3682.2917 1.580824
|
|
||||||
3350 19383.048 452.00672 0 3682.5146 8.9939778
|
|
||||||
3400 18629.871 577.12591 0 3682.1044 19.393397
|
|
||||||
3450 20366.419 287.55662 0 3681.9598 6.7676479
|
|
||||||
3500 20957.937 189.21014 0 3682.1996 9.17515
|
|
||||||
3550 21807.252 47.635006 0 3682.1771 2.2490841
|
|
||||||
3600 21690.617 67.029898 0 3682.1327 -1.4725416
|
|
||||||
3650 21600.202 82.085085 0 3682.1188 -3.9470263
|
|
||||||
3700 19902.074 365.09934 0 3682.1117 3.5789954
|
|
||||||
3750 20669.825 237.14074 0 3682.1116 -7.992071
|
|
||||||
3800 20226.287 311.40404 0 3682.4519 -11.829103
|
|
||||||
3850 20713.814 230.18758 0 3682.4899 -11.37713
|
|
||||||
3900 19621.738 411.85323 0 3682.1428 -0.86016858
|
|
||||||
3950 20828.921 210.87742 0 3682.3643 -1.7978283
|
|
||||||
4000 21734.525 60.230547 0 3682.6513 3.0013342
|
|
||||||
4050 19859.621 371.8688 0 3681.8056 19.53421
|
|
||||||
4100 20748.845 224.82927 0 3682.9701 -0.67873587
|
|
||||||
4150 19578.269 420.02964 0 3683.0745 4.448634
|
|
||||||
4200 19142.314 492.92862 0 3683.3143 7.5300212
|
|
||||||
4250 20189.963 318.02141 0 3683.0152 2.2489634
|
|
||||||
4300 20569.793 254.7842 0 3683.0831 2.014004
|
|
||||||
4350 21505.248 99.029749 0 3683.2377 -1.8448103
|
|
||||||
4400 21795.012 50.799563 0 3683.3016 -3.3446933
|
|
||||||
4450 21630.638 78.27653 0 3683.3829 0.97935456
|
|
||||||
4500 20485.622 268.77758 0 3683.0479 9.0931688
|
|
||||||
4550 21328.202 128.77982 0 3683.4802 6.9392514
|
|
||||||
4600 20425.456 279.4671 0 3683.7097 14.657178
|
|
||||||
4650 21734.316 61.575892 0 3683.9619 -6.1228621
|
|
||||||
4700 20377.517 287.77871 0 3684.0315 -10.350636
|
|
||||||
4750 21765.762 56.481378 0 3684.1084 -13.686961
|
|
||||||
4800 21064.967 173.07588 0 3683.9038 -3.5246286
|
|
||||||
4850 21496.739 100.96272 0 3683.7525 3.4134893
|
|
||||||
4900 21387.734 118.85944 0 3683.4818 2.7545377
|
|
||||||
4950 21606.598 82.305575 0 3683.4052 2.7661083
|
|
||||||
5000 20813.389 211.50552 0 3680.4037 -1.99709
|
|
||||||
5050 21258.837 140.0257 0 3683.1652 -4.6011608
|
|
||||||
5100 18840.1 543.32464 0 3683.3413 31.178048
|
|
||||||
5150 22005.655 16.168882 0 3683.778 -4.3729594
|
|
||||||
5200 20808.086 215.87951 0 3683.8939 7.4410336
|
|
||||||
5250 18679.669 570.83153 0 3684.1098 14.191478
|
|
||||||
5300 19753.173 391.94671 0 3684.1422 -8.5241508
|
|
||||||
5350 21608.313 82.705694 0 3684.0912 -3.6094817
|
|
||||||
5400 21488.174 102.68409 0 3684.0464 4.2600964
|
|
||||||
5450 17518.356 764.26875 0 3683.9947 -0.12243804
|
|
||||||
5500 21696.071 68.069788 0 3684.0816 -1.5476526
|
|
||||||
5550 18502.148 599.7684 0 3683.4597 37.379976
|
|
||||||
5600 18128.267 662.17376 0 3683.5516 16.554047
|
|
||||||
5650 18537.13 594.3189 0 3683.8406 12.05774
|
|
||||||
5700 20851.723 208.91824 0 3684.2053 -4.3830301
|
|
||||||
5750 20941.372 194.08984 0 3684.3185 -0.1943864
|
|
||||||
5800 20194.472 318.72727 0 3684.4726 5.154744
|
|
||||||
5850 20856.188 208.56814 0 3684.5994 3.2314482
|
|
||||||
5900 21125.245 164.07233 0 3684.9465 -0.33002911
|
|
||||||
5950 20138.458 328.54345 0 3684.9532 10.557313
|
|
||||||
6000 20981.486 188.51066 0 3685.4249 -9.0163197
|
|
||||||
6050 20822.112 215.14903 0 3685.5011 -18.139995
|
|
||||||
6100 20076.859 339.70008 0 3685.8432 -3.0307257
|
|
||||||
6150 19953.615 360.46342 0 3686.066 8.3344429
|
|
||||||
6200 20903.384 202.40101 0 3686.2984 -0.39424049
|
|
||||||
6250 21134.826 163.89116 0 3686.3621 -4.1668704
|
|
||||||
6300 21258.213 143.90658 0 3686.9422 -7.391516
|
|
||||||
6350 20373.797 291.10416 0 3686.7369 -14.895748
|
|
||||||
6400 19051.752 510.8571 0 3686.1491 -0.078518196
|
|
||||||
6450 19649.32 412.61991 0 3687.5065 -1.5921483
|
|
||||||
6500 20142.923 330.66911 0 3687.8229 6.8022912
|
|
||||||
6550 19574.327 424.60137 0 3686.9891 11.82743
|
|
||||||
6600 16105.355 1002.7817 0 3687.0076 17.558797
|
|
||||||
6650 21537.744 97.953562 0 3687.5775 2.735191
|
|
||||||
6700 16808.381 887.46461 0 3688.8614 -9.3638392
|
|
||||||
6750 16391.199 958.16942 0 3690.0359 24.040757
|
|
||||||
6800 19891.18 371.95843 0 3687.1551 -25.326616
|
|
||||||
6850 19344.505 464.12314 0 3688.2073 -16.88882
|
|
||||||
6900 21489.989 106.09106 0 3687.7559 -2.7741331
|
|
||||||
6950 19023.694 517.19865 0 3687.8143 12.795625
|
|
||||||
7000 21072.663 175.47912 0 3687.5897 -4.6260178
|
|
||||||
7050 19697.946 404.85665 0 3687.8476 0.96426982
|
|
||||||
7100 20684.854 240.16243 0 3687.638 -6.9283531
|
|
||||||
7150 20888.947 205.87412 0 3687.3653 2.4592293
|
|
||||||
7200 20709.233 235.52341 0 3687.0622 1.8850608
|
|
||||||
7250 20644.676 246.05983 0 3686.8391 -1.9432958
|
|
||||||
7300 19940.501 363.58269 0 3686.9996 8.7916219
|
|
||||||
7350 20904.854 202.70884 0 3686.8511 1.1932912
|
|
||||||
7400 19794.615 388.44762 0 3687.5502 4.2494869
|
|
||||||
7450 20398.713 287.96541 0 3687.7509 1.9565661
|
|
||||||
7500 14969.907 1195.4664 0 3690.451 61.49775
|
|
||||||
7550 20048.243 346.41733 0 3687.7911 8.8637262
|
|
||||||
7600 13724.843 1400.6649 0 3688.1386 -28.102927
|
|
||||||
7650 17323.581 800.37606 0 3687.6396 17.015401
|
|
||||||
7700 20781.624 224.2726 0 3687.8767 2.5260419
|
|
||||||
7750 19629.33 416.31516 0 3687.8702 18.39744
|
|
||||||
7800 20804.173 220.99571 0 3688.3579 11.409891
|
|
||||||
7850 20756.856 228.60421 0 3688.0803 -33.84006
|
|
||||||
7900 21716.444 68.965593 0 3688.3729 -12.291272
|
|
||||||
7950 19610.154 419.14133 0 3687.5002 1.7759679
|
|
||||||
8000 18622.409 585.42868 0 3689.1635 26.686729
|
|
||||||
8050 19777.369 392.63726 0 3688.8654 -22.209128
|
|
||||||
8100 16497.521 939.24542 0 3688.8322 -42.367659
|
|
||||||
8150 19446.13 444.3108 0 3685.3324 32.613169
|
|
||||||
8200 20411.209 286.5915 0 3688.4597 -5.2887315
|
|
||||||
8250 14328.544 1302.6847 0 3690.7753 15.143982
|
|
||||||
8300 21405.234 121.47682 0 3689.0157 -4.6378296
|
|
||||||
8350 15481.055 1109.2428 0 3689.4186 57.85088
|
|
||||||
8400 14139.682 1332.356 0 3688.9697 -0.1974486
|
|
||||||
8450 15623.736 1084.5594 0 3688.5155 37.668188
|
|
||||||
8500 18872.571 543.29677 0 3688.7253 -11.622477
|
|
||||||
8550 18568.346 594.15647 0 3688.8809 -0.53198127
|
|
||||||
8600 18857.924 546.26599 0 3689.2533 6.9976522
|
|
||||||
8650 20422.926 285.18311 0 3689.0041 -2.1124395
|
|
||||||
8700 15904.428 1038.6394 0 3689.3774 11.108432
|
|
||||||
8750 17585.096 758.32272 0 3689.172 -13.175342
|
|
||||||
8800 19561.883 429.1997 0 3689.5135 31.379344
|
|
||||||
8850 21083.378 174.46783 0 3688.3642 -1.405537
|
|
||||||
8900 21922.179 35.258703 0 3688.9551 0.92994553
|
|
||||||
8950 15270.836 1145.5748 0 3690.714 59.72214
|
|
||||||
9000 21236.73 149.52929 0 3688.9843 3.6894217
|
|
||||||
9050 20391.028 289.54828 0 3688.053 -12.318301
|
|
||||||
9100 19963.6 361.58733 0 3688.854 -1.6201635
|
|
||||||
9150 20852.5 213.26173 0 3688.6783 3.4781812
|
|
||||||
9200 17559.276 763.58389 0 3690.13 23.653055
|
|
||||||
9250 20719.763 235.38861 0 3688.6825 -7.2385902
|
|
||||||
9300 20210.461 320.16875 0 3688.5789 0.71513298
|
|
||||||
9350 20589.665 256.39159 0 3688.0025 11.766742
|
|
||||||
9400 21888.845 39.743204 0 3687.884 0.2325157
|
|
||||||
9450 19995.034 355.22797 0 3687.7336 -30.801824
|
|
||||||
9500 20562.534 260.81379 0 3687.9028 7.6818244
|
|
||||||
9550 20724.259 233.42976 0 3687.4729 2.5906906
|
|
||||||
9600 21156.272 161.92778 0 3687.9731 -3.6794578
|
|
||||||
9650 15407.774 1117.1504 0 3685.1127 10.296536
|
|
||||||
9700 20086.616 339.94203 0 3687.7114 6.85039
|
|
||||||
9750 21017.639 184.92766 0 3687.8675 -4.924906
|
|
||||||
9800 17788.545 723.17057 0 3687.928 19.866063
|
|
||||||
9850 21918.073 35.503859 0 3688.516 -1.9119993
|
|
||||||
9900 17765.237 727.83046 0 3688.7033 19.055502
|
|
||||||
9950 21306.635 137.72864 0 3688.8345 -5.5977574
|
|
||||||
10000 21575.787 92.853786 0 3688.8182 -4.0094168
|
|
||||||
Loop time of 3.45277 on 1 procs for 10000 steps with 81 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.153845 (4.4557)
|
|
||||||
Neigh time (%) = 0.0926647 (2.68378)
|
|
||||||
Comm time (%) = 0.0103235 (0.298993)
|
|
||||||
Outpt time (%) = 0.0163345 (0.473085)
|
|
||||||
Other time (%) = 3.1796 (92.0884)
|
|
||||||
|
|
||||||
Nlocal: 81 ave 81 max 81 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 56 ave 56 max 56 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 750 ave 750 max 750 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 750
|
|
||||||
Ave neighs/atom = 9.25926
|
|
||||||
Neighbor list builds = 990
|
|
||||||
Dangerous builds = 927
|
|
||||||
@ -1,306 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Simple rigid body system
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
|
|
||||||
read_data data.rigid
|
|
||||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
81 atoms
|
|
||||||
|
|
||||||
velocity all create 100.0 4928459
|
|
||||||
|
|
||||||
# unconnected bodies
|
|
||||||
|
|
||||||
#group clump1 id <> 1 9
|
|
||||||
#group clump2 id <> 10 18
|
|
||||||
#group clump3 id <> 19 27
|
|
||||||
#group clump4 id <> 28 36
|
|
||||||
#group clump5 id <> 37 45
|
|
||||||
#group clump6 id <> 46 54
|
|
||||||
#group clump7 id <> 55 63
|
|
||||||
#group clump8 id <> 64 72
|
|
||||||
#group clump9 id <> 73 81
|
|
||||||
|
|
||||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
|
||||||
|
|
||||||
# 1 chain of connected bodies
|
|
||||||
|
|
||||||
group clump1 id <> 1 9
|
|
||||||
9 atoms in group clump1
|
|
||||||
group clump2 id <> 9 18
|
|
||||||
10 atoms in group clump2
|
|
||||||
group clump3 id <> 18 27
|
|
||||||
10 atoms in group clump3
|
|
||||||
group clump4 id <> 27 36
|
|
||||||
10 atoms in group clump4
|
|
||||||
group clump5 id <> 36 45
|
|
||||||
10 atoms in group clump5
|
|
||||||
group clump6 id <> 45 54
|
|
||||||
10 atoms in group clump6
|
|
||||||
group clump7 id <> 54 63
|
|
||||||
10 atoms in group clump7
|
|
||||||
group clump8 id <> 63 72
|
|
||||||
10 atoms in group clump8
|
|
||||||
group clump9 id <> 72 81
|
|
||||||
10 atoms in group clump9
|
|
||||||
|
|
||||||
fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9
|
|
||||||
1 clusters, 9 bodies, 8 joints, 81 atoms
|
|
||||||
|
|
||||||
# 2 chains of connected bodies
|
|
||||||
|
|
||||||
#group clump1 id <> 1 9
|
|
||||||
#group clump2 id <> 9 18
|
|
||||||
#group clump3 id <> 18 27
|
|
||||||
#group clump4 id <> 27 36
|
|
||||||
#group clump5 id <> 37 45
|
|
||||||
#group clump6 id <> 45 54
|
|
||||||
#group clump7 id <> 54 63
|
|
||||||
#group clump8 id <> 63 72
|
|
||||||
#group clump9 id <> 72 81
|
|
||||||
|
|
||||||
#fix 1 all poems group clump1 clump2 clump3 clump4
|
|
||||||
#fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
|
||||||
|
|
||||||
neigh_modify exclude group clump1 clump1
|
|
||||||
neigh_modify exclude group clump2 clump2
|
|
||||||
neigh_modify exclude group clump3 clump3
|
|
||||||
neigh_modify exclude group clump4 clump4
|
|
||||||
neigh_modify exclude group clump5 clump5
|
|
||||||
neigh_modify exclude group clump6 clump6
|
|
||||||
neigh_modify exclude group clump7 clump7
|
|
||||||
neigh_modify exclude group clump8 clump8
|
|
||||||
neigh_modify exclude group clump9 clump9
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
dump 1 all atom 50 dump.rigid
|
|
||||||
|
|
||||||
timestep 0.0001
|
|
||||||
thermo 50
|
|
||||||
run 10000
|
|
||||||
Memory usage per processor = 1.90125 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 217.7783 3430.3907 0 3466.6871 -2.7403788
|
|
||||||
50 13679.637 1404.2468 0 3684.1863 12.446066
|
|
||||||
100 16777.225 888.87665 0 3685.0808 -31.828677
|
|
||||||
150 19595.365 418.45042 0 3684.3446 40.709078
|
|
||||||
200 18524.188 596.47273 0 3683.8375 -0.8159371
|
|
||||||
250 21015.789 180.96521 0 3683.5967 -10.042469
|
|
||||||
300 20785.513 219.25314 0 3683.5053 2.6452719
|
|
||||||
350 21072.46 171.2554 0 3683.3321 7.0609024
|
|
||||||
400 19956.414 356.36381 0 3682.4328 19.320259
|
|
||||||
450 20724.42 227.73284 0 3681.8028 8.1259249
|
|
||||||
500 20152.578 322.71466 0 3681.4777 5.4929878
|
|
||||||
550 20017.022 345.29701 0 3681.4673 5.4661666
|
|
||||||
600 17897.743 698.72196 0 3681.6791 3.2854742
|
|
||||||
650 17297.758 796.60256 0 3679.5623 15.191113
|
|
||||||
700 18581.934 584.29715 0 3681.2861 5.1588289
|
|
||||||
750 21774.158 52.821062 0 3681.8474 -10.775664
|
|
||||||
800 21604.055 81.188546 0 3681.8644 -3.2045743
|
|
||||||
850 17821.483 711.53827 0 3681.7854 7.4384277
|
|
||||||
900 21033.292 175.98127 0 3681.5299 -16.345167
|
|
||||||
950 20968.166 186.59847 0 3681.2929 -2.330456
|
|
||||||
1000 20490.66 266.19375 0 3681.3037 11.787983
|
|
||||||
1050 20222.396 310.94072 0 3681.34 -8.3459539
|
|
||||||
1100 21321.687 127.61533 0 3681.2299 -1.2184717
|
|
||||||
1150 20849.582 206.01695 0 3680.9472 -0.86699149
|
|
||||||
1200 21815.003 45.317415 0 3681.1512 1.5988314
|
|
||||||
1250 18655.437 572.41453 0 3681.654 10.064078
|
|
||||||
1300 20780.781 217.36506 0 3680.8286 6.0538616
|
|
||||||
1350 20558.971 254.36482 0 3680.8601 -3.6773956
|
|
||||||
1400 21485.029 99.812922 0 3680.6511 -16.185473
|
|
||||||
1450 21771.107 52.159608 0 3680.6775 -2.4756674
|
|
||||||
1500 21520.948 93.503928 0 3680.3286 2.1023577
|
|
||||||
1550 21351.418 121.68138 0 3680.2511 5.515995
|
|
||||||
1600 20778.805 216.92177 0 3680.0559 15.089187
|
|
||||||
1650 21477.638 100.21835 0 3679.8247 -1.1045756
|
|
||||||
1700 18501.339 596.47913 0 3680.0357 -15.679677
|
|
||||||
1750 18563.642 587.34787 0 3681.2882 33.532207
|
|
||||||
1800 19110.186 494.82333 0 3679.8543 18.024046
|
|
||||||
1850 21364.191 119.23538 0 3679.9339 2.5291119
|
|
||||||
1900 20146.628 322.14841 0 3679.9197 5.7313081
|
|
||||||
1950 20692.671 231.25336 0 3680.0319 4.2977737
|
|
||||||
2000 20943.904 189.11227 0 3679.7629 -22.645146
|
|
||||||
2050 19668.063 401.82894 0 3679.8394 3.6252006
|
|
||||||
2100 20280.448 299.76054 0 3679.8353 7.4807993
|
|
||||||
2150 19181.869 483.52061 0 3680.4987 22.620257
|
|
||||||
2200 21300.14 130.70883 0 3680.7322 4.710318
|
|
||||||
2250 20486.992 266.63125 0 3681.1299 -8.6453582
|
|
||||||
2300 18653.249 572.22692 0 3681.1018 -5.2639533
|
|
||||||
2350 21513.474 95.623043 0 3681.2021 -9.3615923
|
|
||||||
2400 21466.352 103.55115 0 3681.2765 -29.563489
|
|
||||||
2450 20099.92 332.30226 0 3682.2888 35.75288
|
|
||||||
2500 20764.233 221.69469 0 3682.4003 -12.472324
|
|
||||||
2550 20434.265 276.55013 0 3682.261 -22.406554
|
|
||||||
2600 21466.593 104.51528 0 3682.2808 -10.076416
|
|
||||||
2650 20808.645 214.25423 0 3682.3618 5.1518496
|
|
||||||
2700 18565.645 588.3715 0 3682.6457 22.26312
|
|
||||||
2750 20753.062 223.37556 0 3682.2193 -7.8155982
|
|
||||||
2800 20986.776 184.39985 0 3682.1958 -7.0608776
|
|
||||||
2850 16721.211 895.59298 0 3682.4615 33.619161
|
|
||||||
2900 19294.24 466.43871 0 3682.1454 8.0033435
|
|
||||||
2950 20471.71 270.09532 0 3682.047 2.5545202
|
|
||||||
3000 20609.248 247.27073 0 3682.1453 -1.8817723
|
|
||||||
3050 18576.568 586.31423 0 3682.4089 -1.7806882
|
|
||||||
3100 19790.767 383.54865 0 3682.0099 -6.0384293
|
|
||||||
3150 20941.678 191.88039 0 3682.16 4.7195299
|
|
||||||
3200 20187.734 317.22178 0 3681.8441 7.1381064
|
|
||||||
3250 19982.327 351.80543 0 3682.1932 -10.356822
|
|
||||||
3300 19720.165 395.60482 0 3682.299 12.415019
|
|
||||||
3350 20008.047 347.27468 0 3681.9491 5.0458582
|
|
||||||
3400 20411.522 280.16521 0 3682.0855 -7.1769483
|
|
||||||
3450 20046.145 341.27051 0 3682.2947 0.22584972
|
|
||||||
3500 17937.429 692.9726 0 3682.544 16.131523
|
|
||||||
3550 18771.683 553.86993 0 3682.4837 -1.5944448
|
|
||||||
3600 19901.288 364.81878 0 3681.7001 -24.39551
|
|
||||||
3650 20746.323 224.83374 0 3682.5543 -7.6981313
|
|
||||||
3700 21681.686 68.935986 0 3682.5503 -5.7316854
|
|
||||||
3750 21130.966 160.34639 0 3682.174 2.5404231
|
|
||||||
3800 19573.729 419.87434 0 3682.1625 10.483835
|
|
||||||
3850 19672.797 403.73028 0 3682.5297 7.9092657
|
|
||||||
3900 19429.209 444.39996 0 3682.6014 4.6871663
|
|
||||||
3950 18794.538 550.12554 0 3682.5485 -3.4850598
|
|
||||||
4000 18356.499 622.71257 0 3682.1291 21.961288
|
|
||||||
4050 18499.159 599.5728 0 3682.7659 9.7197804
|
|
||||||
4100 18893.082 533.58148 0 3682.4285 7.1537738
|
|
||||||
4150 18555.438 590.46012 0 3683.0331 -5.9854705
|
|
||||||
4200 20095.772 332.86056 0 3682.1558 6.0048046
|
|
||||||
4250 21395.629 117.09714 0 3683.0352 -12.849296
|
|
||||||
4300 20642.157 242.80387 0 3683.1634 -7.1285142
|
|
||||||
4350 16782.008 886.90013 0 3683.9014 59.279202
|
|
||||||
4400 21722.722 63.477041 0 3683.9307 -6.7708918
|
|
||||||
4450 21483.705 103.77396 0 3684.3914 -14.801558
|
|
||||||
4500 18637.223 577.90593 0 3684.1097 -5.399645
|
|
||||||
4550 21501.072 101.01026 0 3684.5223 -0.2687012
|
|
||||||
4600 21419.25 114.67746 0 3684.5525 -5.1248351
|
|
||||||
4650 19532.212 428.88221 0 3684.251 -13.937733
|
|
||||||
4700 19108.648 500.22789 0 3685.0025 0.72814013
|
|
||||||
4750 21304.939 134.30984 0 3685.133 -10.419682
|
|
||||||
4800 21011.564 183.12003 0 3685.0474 -0.21596054
|
|
||||||
4850 21288.378 137.28914 0 3685.3522 -3.783224
|
|
||||||
4900 20238.761 312.44314 0 3685.57 -0.89650269
|
|
||||||
4950 20973.64 190.4195 0 3686.0262 2.3977528
|
|
||||||
5000 20982.662 188.75492 0 3685.8652 -10.898981
|
|
||||||
5050 20287.196 304.79028 0 3685.9895 7.9988821
|
|
||||||
5100 20161.046 325.98224 0 3686.1566 11.304549
|
|
||||||
5150 20768.1 224.94586 0 3686.2959 -11.679983
|
|
||||||
5200 20550.091 261.40569 0 3686.4209 -3.8503144
|
|
||||||
5250 20274.307 307.08369 0 3686.1349 3.2350203
|
|
||||||
5300 21107.734 168.31547 0 3686.2711 -2.7299125
|
|
||||||
5350 21575.088 90.511714 0 3686.3597 -23.416041
|
|
||||||
5400 19335.208 463.98466 0 3686.5193 1.1686111
|
|
||||||
5450 20334.202 297.13584 0 3686.1696 7.9612042
|
|
||||||
5500 18596.894 586.39323 0 3685.8756 19.42362
|
|
||||||
5550 16402.199 953.72484 0 3687.4247 -7.6804149
|
|
||||||
5600 19716.462 400.17421 0 3686.2512 0.73274328
|
|
||||||
5650 19794.552 387.60203 0 3686.694 7.4829917
|
|
||||||
5700 21404.995 119.38491 0 3686.884 1.1256427
|
|
||||||
5750 21737.498 64.038982 0 3686.9553 0.66497166
|
|
||||||
5800 21196.338 153.70183 0 3686.4248 -4.0562788
|
|
||||||
5850 18817.877 550.28735 0 3686.6001 15.517346
|
|
||||||
5900 20855.92 210.47881 0 3686.4654 -6.7252193
|
|
||||||
5950 18187.477 655.72108 0 3686.9673 -5.840425
|
|
||||||
6000 21574.226 91.415225 0 3687.1196 -4.1947877
|
|
||||||
6050 20647.597 245.36705 0 3686.6333 -4.2710188
|
|
||||||
6100 20195.663 320.68953 0 3686.6333 1.9183471
|
|
||||||
6150 19569.943 425.30544 0 3686.9627 -2.0191803
|
|
||||||
6200 21009.348 185.15969 0 3686.7176 -1.5383241
|
|
||||||
6250 21311.107 135.08699 0 3686.9382 -8.4198399
|
|
||||||
6300 18617.034 583.66046 0 3686.4994 11.716969
|
|
||||||
6350 19818.978 382.62883 0 3685.7919 4.9679172
|
|
||||||
6400 21403.509 119.46416 0 3686.7156 -1.3369474
|
|
||||||
6450 16394.437 955.35248 0 3687.7587 22.900909
|
|
||||||
6500 15570.429 1095.0835 0 3690.155 -24.50813
|
|
||||||
6550 20905.847 202.70205 0 3687.0099 -5.4533991
|
|
||||||
6600 20419.664 282.65592 0 3685.9333 -1.0348411
|
|
||||||
6650 16008.949 1023.4924 0 3691.6506 48.451181
|
|
||||||
6700 18929.104 531.79459 0 3686.6452 8.487112
|
|
||||||
6750 20317.67 301.1228 0 3687.4011 -9.6972866
|
|
||||||
6800 21238.238 147.54216 0 3687.2486 -4.457873
|
|
||||||
6850 19469.334 441.11845 0 3686.0075 29.322933
|
|
||||||
6900 20880.087 207.70983 0 3687.7244 -4.1197403
|
|
||||||
6950 20864.561 210.00891 0 3687.4358 -9.4014401
|
|
||||||
7000 21701.899 70.744638 0 3687.7278 2.6762921
|
|
||||||
7050 18936.455 531.70563 0 3687.7815 29.134314
|
|
||||||
7100 21418.983 118.08942 0 3687.9199 0.64845095
|
|
||||||
7150 21271.75 142.65664 0 3687.9482 -6.1860835
|
|
||||||
7200 21584.017 90.531714 0 3687.8679 -15.915843
|
|
||||||
7250 20478.212 274.65055 0 3687.6858 3.5293379
|
|
||||||
7300 20787.975 223.07914 0 3687.7416 8.3746157
|
|
||||||
7350 21169.849 159.84727 0 3688.1554 4.806229
|
|
||||||
7400 18050.739 679.46766 0 3687.9242 0.1356599
|
|
||||||
7450 21759.344 61.894907 0 3688.4523 -6.0686382
|
|
||||||
7500 20115.323 334.36139 0 3686.9153 -3.9834726
|
|
||||||
7550 21513.687 103.04204 0 3688.6565 -3.6546291
|
|
||||||
7600 20396.612 289.44922 0 3688.8845 8.3149013
|
|
||||||
7650 19954.93 363.06299 0 3688.8846 6.7857536
|
|
||||||
7700 20579.453 259.44475 0 3689.3535 -13.300779
|
|
||||||
7750 21435.784 117.44734 0 3690.078 -3.5454036
|
|
||||||
7800 19676.963 410.82634 0 3690.3202 16.17995
|
|
||||||
7850 22001.763 23.427845 0 3690.3883 -3.2253193
|
|
||||||
7900 21367.244 128.97238 0 3690.1797 -10.139451
|
|
||||||
7950 21835.619 51.102569 0 3690.3723 -6.9113133
|
|
||||||
8000 21081.866 176.87472 0 3690.519 -3.400648
|
|
||||||
8050 17587.847 759.00567 0 3690.3134 42.149831
|
|
||||||
8100 20622.874 253.16935 0 3690.3149 -1.0529121
|
|
||||||
8150 18826.468 552.8081 0 3690.5528 -26.78369
|
|
||||||
8200 19639.531 417.23576 0 3690.491 11.18475
|
|
||||||
8250 18736.82 568.57113 0 3691.3744 6.4120512
|
|
||||||
8300 21628.735 86.117146 0 3690.9062 -15.136564
|
|
||||||
8350 21300.133 140.75663 0 3690.7788 -1.3028295
|
|
||||||
8400 20100.75 340.28553 0 3690.4105 2.3621868
|
|
||||||
8450 20330.628 301.64835 0 3690.0863 -6.9035421
|
|
||||||
8500 21379.743 126.87873 0 3690.1693 -0.67103323
|
|
||||||
8550 21693.455 74.592469 0 3690.1683 -6.6175553
|
|
||||||
8600 20824.252 219.41263 0 3690.1212 1.7682173
|
|
||||||
8650 20289.679 308.59538 0 3690.2085 11.354028
|
|
||||||
8700 21803.688 56.071063 0 3690.0191 -2.6145414
|
|
||||||
8750 21111.316 171.22439 0 3689.777 6.7898851
|
|
||||||
8800 20775.535 227.17109 0 3689.7603 9.4162984
|
|
||||||
8850 19043.442 515.72721 0 3689.6343 5.3736614
|
|
||||||
8900 21157.163 163.34868 0 3689.5426 1.4354174
|
|
||||||
8950 20978.891 192.95509 0 3689.437 0.96560879
|
|
||||||
9000 21292.787 140.85118 0 3689.6489 -8.9387525
|
|
||||||
9050 20239.076 316.1505 0 3689.3299 8.0442974
|
|
||||||
9100 19869.892 377.60414 0 3689.2529 -7.7929877
|
|
||||||
9150 21454.531 113.72022 0 3689.4753 -13.322839
|
|
||||||
9200 17967.414 695.13611 0 3689.705 5.5120587
|
|
||||||
9250 20511.881 271.10991 0 3689.7567 7.4880289
|
|
||||||
9300 19920.611 369.49427 0 3689.5961 20.373053
|
|
||||||
9350 20461.102 279.43877 0 3689.6224 10.339057
|
|
||||||
9400 20099.827 339.51057 0 3689.4817 6.7892922
|
|
||||||
9450 19918.317 369.41224 0 3689.1318 10.326641
|
|
||||||
9500 21020.607 186.56179 0 3689.9963 7.3622937
|
|
||||||
9550 21179.796 160.20422 0 3690.1702 -1.0782427
|
|
||||||
9600 21518.982 104.08914 0 3690.5861 -5.3790399
|
|
||||||
9650 21206.19 156.4724 0 3690.8374 1.6109043
|
|
||||||
9700 21452.317 115.4785 0 3690.8646 -6.2719599
|
|
||||||
9750 19577.709 427.73595 0 3690.6875 -5.943044
|
|
||||||
9800 15600.07 1090.9222 0 3690.9338 12.384319
|
|
||||||
9850 18256.931 647.85044 0 3690.6723 3.3325276
|
|
||||||
9900 20351.693 298.44268 0 3690.3914 1.2947227
|
|
||||||
9950 21085.505 176.1557 0 3690.4065 -6.3748251
|
|
||||||
10000 18801.541 557.05356 0 3690.6438 -8.7522263
|
|
||||||
Loop time of 3.73749 on 4 procs for 10000 steps with 81 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0412061 (1.10251)
|
|
||||||
Neigh time (%) = 0.0274655 (0.734866)
|
|
||||||
Comm time (%) = 0.341529 (9.13793)
|
|
||||||
Outpt time (%) = 0.0218447 (0.584475)
|
|
||||||
Other time (%) = 3.30544 (88.4402)
|
|
||||||
|
|
||||||
Nlocal: 20.25 ave 79 max 0 min
|
|
||||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
|
||||||
Nghost: 46.25 ave 68 max 12 min
|
|
||||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
|
||||||
Neighs: 181.5 ave 722 max 0 min
|
|
||||||
Histogram: 3 0 0 0 0 0 0 0 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 726
|
|
||||||
Ave neighs/atom = 8.96296
|
|
||||||
Neighbor list builds = 990
|
|
||||||
Dangerous builds = 920
|
|
||||||
@ -1,310 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Simple rigid body system
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
|
|
||||||
read_data data.rigid
|
|
||||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
81 atoms
|
|
||||||
|
|
||||||
velocity all create 100.0 4928459
|
|
||||||
|
|
||||||
# unconnected bodies
|
|
||||||
|
|
||||||
#group clump1 id <> 1 9
|
|
||||||
#group clump2 id <> 10 18
|
|
||||||
#group clump3 id <> 19 27
|
|
||||||
#group clump4 id <> 28 36
|
|
||||||
#group clump5 id <> 37 45
|
|
||||||
#group clump6 id <> 46 54
|
|
||||||
#group clump7 id <> 55 63
|
|
||||||
#group clump8 id <> 64 72
|
|
||||||
#group clump9 id <> 73 81
|
|
||||||
|
|
||||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
|
||||||
|
|
||||||
# 1 chain of connected bodies
|
|
||||||
|
|
||||||
#group clump1 id <> 1 9
|
|
||||||
#group clump2 id <> 9 18
|
|
||||||
#group clump3 id <> 18 27
|
|
||||||
#group clump4 id <> 27 36
|
|
||||||
#group clump5 id <> 36 45
|
|
||||||
#group clump6 id <> 45 54
|
|
||||||
#group clump7 id <> 54 63
|
|
||||||
#group clump8 id <> 63 72
|
|
||||||
#group clump9 id <> 72 81
|
|
||||||
|
|
||||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
|
||||||
|
|
||||||
# 2 chains of connected bodies
|
|
||||||
|
|
||||||
group clump1 id <> 1 9
|
|
||||||
9 atoms in group clump1
|
|
||||||
group clump2 id <> 9 18
|
|
||||||
10 atoms in group clump2
|
|
||||||
group clump3 id <> 18 27
|
|
||||||
10 atoms in group clump3
|
|
||||||
group clump4 id <> 27 36
|
|
||||||
10 atoms in group clump4
|
|
||||||
group clump5 id <> 37 45
|
|
||||||
9 atoms in group clump5
|
|
||||||
group clump6 id <> 45 54
|
|
||||||
10 atoms in group clump6
|
|
||||||
group clump7 id <> 54 63
|
|
||||||
10 atoms in group clump7
|
|
||||||
group clump8 id <> 63 72
|
|
||||||
10 atoms in group clump8
|
|
||||||
group clump9 id <> 72 81
|
|
||||||
10 atoms in group clump9
|
|
||||||
|
|
||||||
fix 1 all poems group clump1 clump2 clump3 clump4
|
|
||||||
1 clusters, 4 bodies, 3 joints, 36 atoms
|
|
||||||
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
|
||||||
1 clusters, 5 bodies, 4 joints, 45 atoms
|
|
||||||
|
|
||||||
neigh_modify exclude group clump1 clump1
|
|
||||||
neigh_modify exclude group clump2 clump2
|
|
||||||
neigh_modify exclude group clump3 clump3
|
|
||||||
neigh_modify exclude group clump4 clump4
|
|
||||||
neigh_modify exclude group clump5 clump5
|
|
||||||
neigh_modify exclude group clump6 clump6
|
|
||||||
neigh_modify exclude group clump7 clump7
|
|
||||||
neigh_modify exclude group clump8 clump8
|
|
||||||
neigh_modify exclude group clump9 clump9
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
dump 1 all atom 50 dump.rigid
|
|
||||||
|
|
||||||
timestep 0.0001
|
|
||||||
thermo 50
|
|
||||||
run 10000
|
|
||||||
WARNING: More than one fix poems (fix_poems.cpp:331)
|
|
||||||
WARNING: More than one fix poems (fix_poems.cpp:331)
|
|
||||||
WARNING: One or more atoms are time integrated more than once (modify.cpp:240)
|
|
||||||
Memory usage per processor = 2.2859 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
|
||||||
50 12167.633 1505.5478 0 3758.8133 35.125973
|
|
||||||
100 17556.978 512.66277 0 3763.9549 11.137534
|
|
||||||
150 19579.586 138.04942 0 3763.8987 -29.953971
|
|
||||||
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
|
||||||
250 18218.374 390.10747 0 3763.8804 13.711001
|
|
||||||
300 19383.039 174.40688 0 3763.8586 5.7240693
|
|
||||||
350 20125.986 36.972611 0 3764.0071 1.9559205
|
|
||||||
400 18888.816 266.10975 0 3764.0386 9.6362168
|
|
||||||
450 19307.656 188.2511 0 3763.743 1.9326206
|
|
||||||
500 16331.197 738.56392 0 3762.8597 9.1715579
|
|
||||||
550 19318.722 186.16172 0 3763.7027 3.0115336
|
|
||||||
600 19455.268 161.20621 0 3764.0336 0.55208034
|
|
||||||
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
|
||||||
700 17321.201 556.32471 0 3763.9545 -13.631751
|
|
||||||
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
|
||||||
800 19342.456 181.85552 0 3763.7918 8.1918726
|
|
||||||
850 19070.641 232.19342 0 3763.7936 7.3148472
|
|
||||||
900 19478.873 156.65987 0 3763.8586 2.4284987
|
|
||||||
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
|
||||||
1000 16003.749 802.39753 0 3766.0548 46.642188
|
|
||||||
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
|
||||||
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
|
||||||
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
|
||||||
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
|
||||||
1250 16459.624 717.32104 0 3765.3995 33.478127
|
|
||||||
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
|
||||||
1350 20019.643 57.503573 0 3764.8448 0.31444672
|
|
||||||
1400 18549.582 329.31436 0 3764.4221 10.738303
|
|
||||||
1450 15163.926 957.47584 0 3765.6103 -17.923459
|
|
||||||
1500 19223.688 204.15169 0 3764.0939 -1.613454
|
|
||||||
1550 18147.996 404.12676 0 3764.8668 8.4194769
|
|
||||||
1600 18615.043 317.42464 0 3764.6548 -2.328898
|
|
||||||
1650 20120.654 38.887941 0 3764.935 -8.7620212
|
|
||||||
1700 19450.906 162.98296 0 3765.0025 2.3254683
|
|
||||||
1750 19374.633 177.37942 0 3765.2744 8.9328782
|
|
||||||
1800 19424.403 167.93976 0 3765.0514 0.081237835
|
|
||||||
1850 17936.373 442.81943 0 3764.3699 6.6007243
|
|
||||||
1900 19982.597 64.405942 0 3764.8868 -2.953039
|
|
||||||
1950 16216.047 761.87633 0 3764.848 13.993767
|
|
||||||
2000 18584.36 322.1319 0 3763.68 7.1655723
|
|
||||||
2050 20107.967 41.025515 0 3764.723 -0.31095875
|
|
||||||
2100 20002.359 60.588285 0 3764.7288 -6.7919218
|
|
||||||
2150 16949.463 626.65155 0 3765.4411 3.5099746
|
|
||||||
2200 20010.951 58.808709 0 3764.5403 -10.862337
|
|
||||||
2250 18982.724 247.0099 0 3762.3292 -0.53785372
|
|
||||||
2300 18401.404 354.86011 0 3762.5276 1.0917872
|
|
||||||
2350 19390.477 172.95029 0 3763.7793 -3.3527625
|
|
||||||
2400 16082.495 786.07427 0 3764.3141 -16.195237
|
|
||||||
2450 18871.033 268.63511 0 3763.2709 11.187102
|
|
||||||
2500 19687.13 117.79738 0 3763.5622 4.3929264
|
|
||||||
2550 18873.431 268.30382 0 3763.3836 -5.6531376
|
|
||||||
2600 17014.989 612.51599 0 3763.44 6.3265978
|
|
||||||
2650 18779.234 286.24534 0 3763.8812 2.3814839
|
|
||||||
2700 19733.494 108.84054 0 3763.1912 -0.28455721
|
|
||||||
2750 19487.299 154.68388 0 3763.4429 -1.5938513
|
|
||||||
2800 18419.252 351.12627 0 3762.0988 20.847774
|
|
||||||
2850 18788.886 283.58089 0 3763.0043 3.0280372
|
|
||||||
2900 20110.801 39.005938 0 3763.2284 0.0030136934
|
|
||||||
2950 15582.268 877.76573 0 3763.3708 16.827059
|
|
||||||
3000 17927.524 442.93443 0 3762.8463 4.0702273
|
|
||||||
3050 19054.272 234.78929 0 3763.3582 7.6784952
|
|
||||||
3100 19318.656 185.86832 0 3763.3972 3.4909968
|
|
||||||
3150 19336.244 182.13325 0 3762.9192 -19.24283
|
|
||||||
3200 18983.457 247.36835 0 3762.8233 -5.7526831
|
|
||||||
3250 19674.232 119.66794 0 3763.0442 1.9423166
|
|
||||||
3300 16157.209 769.95841 0 3762.0342 2.80189
|
|
||||||
3350 19030.029 239.07461 0 3763.1541 7.0444034
|
|
||||||
3400 15352.517 920.23705 0 3763.2957 26.469475
|
|
||||||
3450 19113.998 223.38478 0 3763.0139 5.4622379
|
|
||||||
3500 15355.047 921.10005 0 3764.6272 12.744088
|
|
||||||
3550 18453.302 345.84221 0 3763.1203 4.3303151
|
|
||||||
3600 15805.132 835.73363 0 3762.6098 -19.192108
|
|
||||||
3650 19366.655 176.75046 0 3763.168 3.6029674
|
|
||||||
3700 17926.815 443.58998 0 3763.3705 6.3106911
|
|
||||||
3750 18145.089 402.96409 0 3763.1657 -1.4495144
|
|
||||||
3800 17128.054 590.66146 0 3762.5233 1.3740587
|
|
||||||
3850 19650.661 123.98432 0 3762.9956 -3.6403709
|
|
||||||
3900 13651.635 1236.4269 0 3764.5075 1.8197344
|
|
||||||
3950 19607.542 131.80571 0 3762.8321 -5.2300693
|
|
||||||
4000 15976.222 803.9711 0 3762.5308 5.8844711
|
|
||||||
4050 17251.262 568.38221 0 3763.0604 -27.565001
|
|
||||||
4100 18718.869 296.1222 0 3762.5795 0.24957933
|
|
||||||
4150 18981.941 247.56533 0 3762.7396 8.9334676
|
|
||||||
4200 18058.249 418.65815 0 3762.7784 -9.7406053
|
|
||||||
4250 17840.27 458.9852 0 3762.7389 -1.2566229
|
|
||||||
4300 16801.487 651.25038 0 3762.6368 20.311604
|
|
||||||
4350 19284.648 191.5548 0 3762.786 3.8849247
|
|
||||||
4400 18089.637 412.4593 0 3762.392 -0.16156227
|
|
||||||
4450 18109.553 409.19646 0 3762.8174 -6.6744782
|
|
||||||
4500 18559.157 325.84529 0 3762.7262 -3.7834397
|
|
||||||
4550 19417.817 167.1903 0 3763.0824 -1.9438809
|
|
||||||
4600 19940.102 70.544215 0 3763.1558 -6.5714777
|
|
||||||
4650 17531.219 516.03395 0 3762.5561 16.825376
|
|
||||||
4700 18330.28 368.15762 0 3762.6539 -5.8154827
|
|
||||||
4750 18059.26 418.88115 0 3763.1886 6.9154907
|
|
||||||
4800 18230.172 387.09769 0 3763.0554 -5.8764301
|
|
||||||
4850 15352.316 920.35111 0 3763.3726 -14.150721
|
|
||||||
4900 17901.178 447.18401 0 3762.217 12.995669
|
|
||||||
4950 17096.795 596.75363 0 3762.8268 6.9584988
|
|
||||||
5000 18233.348 386.97511 0 3763.521 -8.6953829
|
|
||||||
5050 19238.643 200.76564 0 3763.4773 -0.95923788
|
|
||||||
5100 18851.592 272.21836 0 3763.2539 6.6015785
|
|
||||||
5150 17618.203 500.9924 0 3763.6226 6.4089848
|
|
||||||
5200 19510.809 150.29265 0 3763.4053 -1.138488
|
|
||||||
5250 17991.038 431.73878 0 3763.4124 0.9206177
|
|
||||||
5300 16496.992 709.42568 0 3764.4241 8.328767
|
|
||||||
5350 16683.15 674.66196 0 3764.1342 -12.119189
|
|
||||||
5400 19197.624 208.27759 0 3763.3932 1.8895925
|
|
||||||
5450 16776.936 656.25236 0 3763.0923 8.3324322
|
|
||||||
5500 18314.437 372.39317 0 3763.9556 0.87158511
|
|
||||||
5550 18678.675 304.31808 0 3763.3319 8.1494425
|
|
||||||
5600 18772.959 286.93218 0 3763.406 -1.3023432
|
|
||||||
5650 15494.947 894.36223 0 3763.7968 -10.336527
|
|
||||||
5700 18507.481 336.45923 0 3763.7704 -3.8746687
|
|
||||||
5750 17082.667 600.40729 0 3763.8641 42.148906
|
|
||||||
5800 19845.873 88.449333 0 3763.611 1.7380604
|
|
||||||
5850 17992.679 431.95872 0 3763.9363 -12.928704
|
|
||||||
5900 19680.707 119.00911 0 3763.5844 -0.79613571
|
|
||||||
5950 19914.393 75.816066 0 3763.6667 5.5342994
|
|
||||||
6000 19142.271 218.80112 0 3763.6661 7.4018805
|
|
||||||
6050 17025.724 611.14107 0 3764.053 -6.1043602
|
|
||||||
6100 18966.612 250.76138 0 3763.0969 1.1322144
|
|
||||||
6150 17451.81 531.32734 0 3763.144 -6.5894955
|
|
||||||
6200 16334.478 739.3296 0 3764.233 -27.518822
|
|
||||||
6250 18790.228 283.56338 0 3763.2353 -7.8911412
|
|
||||||
6300 18163.654 399.45237 0 3763.092 -0.20584174
|
|
||||||
6350 18674.03 305.36153 0 3763.5151 -10.44952
|
|
||||||
6400 19677.482 119.8165 0 3763.7947 4.767842
|
|
||||||
6450 19606.353 133.20697 0 3764.0132 3.1402747
|
|
||||||
6500 18685.174 303.25291 0 3763.4703 1.219211
|
|
||||||
6550 18842.997 274.29542 0 3763.7394 -3.0675196
|
|
||||||
6600 18984.844 247.94633 0 3763.6582 3.2871433
|
|
||||||
6650 19270.874 194.75275 0 3763.4332 2.0520948
|
|
||||||
6700 16730.98 665.42234 0 3763.752 24.63305
|
|
||||||
6750 18240.959 385.54575 0 3763.5012 9.3542656
|
|
||||||
6800 19212.072 205.42671 0 3763.2178 -4.7707967
|
|
||||||
6850 19428.264 165.41827 0 3763.2449 -5.9896144
|
|
||||||
6900 16510.385 705.90782 0 3763.3866 -4.5120114
|
|
||||||
6950 18469.724 342.72852 0 3763.0477 1.5930349
|
|
||||||
7000 19023.531 240.06714 0 3762.9432 0.97630625
|
|
||||||
7050 19981.38 63.051871 0 3763.3075 1.1975773
|
|
||||||
7100 18884.497 266.0407 0 3763.1698 5.014732
|
|
||||||
7150 20007.363 58.305336 0 3763.3725 -3.8475432
|
|
||||||
7200 19060.008 233.74726 0 3763.3784 -7.355987
|
|
||||||
7250 19587.118 136.14609 0 3763.3902 -0.071525055
|
|
||||||
7300 18255.08 382.9175 0 3763.4878 8.3070642
|
|
||||||
7350 19840.127 89.391828 0 3763.4894 3.0925365
|
|
||||||
7400 19081.218 229.96717 0 3763.5261 -0.088491483
|
|
||||||
7450 19495.919 153.12566 0 3763.481 7.3486168
|
|
||||||
7500 18103.878 410.89471 0 3763.4647 8.253657
|
|
||||||
7550 18818.034 278.46924 0 3763.2904 -6.6529064
|
|
||||||
7600 16900.909 634.03412 0 3763.8321 24.447016
|
|
||||||
7650 19309.193 187.4356 0 3763.2121 5.0831969
|
|
||||||
7700 17040.81 608.00812 0 3763.7136 -4.5789647
|
|
||||||
7750 19420.333 167.12363 0 3763.4815 4.3678178
|
|
||||||
7800 19164.248 214.10676 0 3763.0416 0.12405627
|
|
||||||
7850 19137.03 219.31269 0 3763.2071 -6.7131335
|
|
||||||
7900 19606.78 132.67382 0 3763.5591 -4.5096484
|
|
||||||
7950 18593.444 319.64585 0 3762.8763 -4.9001288
|
|
||||||
8000 19288.423 191.51728 0 3763.4475 3.8370068
|
|
||||||
8050 19132.57 220.46289 0 3763.5314 -1.3284232
|
|
||||||
8100 17510.857 520.52922 0 3763.2806 -4.6183989
|
|
||||||
8150 18356.887 364.17504 0 3763.5986 4.3938444
|
|
||||||
8200 19553.346 142.51623 0 3763.5063 0.93248057
|
|
||||||
8250 17919.922 444.70362 0 3763.2076 7.3984984
|
|
||||||
8300 17268.822 564.38824 0 3762.3182 24.155843
|
|
||||||
8350 19389.272 172.63516 0 3763.241 5.9225389
|
|
||||||
8400 17896.652 449.19012 0 3763.3849 0.63394353
|
|
||||||
8450 18315.977 371.4271 0 3763.2746 -33.234548
|
|
||||||
8500 16047.998 796.54623 0 3768.3978 51.901492
|
|
||||||
8550 19188.248 210.03454 0 3763.4138 -1.5401941
|
|
||||||
8600 17951.392 433.85317 0 3758.185 26.657038
|
|
||||||
8650 18678.909 304.65925 0 3763.7164 -0.5735548
|
|
||||||
8700 18473.965 342.61835 0 3763.7231 -0.39588258
|
|
||||||
8750 17278.537 562.78121 0 3762.5102 16.884408
|
|
||||||
8800 19997.623 60.585822 0 3763.8494 -2.7220886
|
|
||||||
8850 17720.683 482.98842 0 3764.5963 13.298184
|
|
||||||
8900 19450.503 162.05753 0 3764.0025 -5.0266355
|
|
||||||
8950 20065.748 48.178324 0 3764.0575 -3.298456
|
|
||||||
9000 18411.075 354.70332 0 3764.1617 2.5439463
|
|
||||||
9050 19835.128 90.878715 0 3764.0505 -2.4322016
|
|
||||||
9100 19486.363 155.54042 0 3764.1261 -5.332552
|
|
||||||
9150 19203.984 207.95102 0 3764.2443 3.1640673
|
|
||||||
9200 18048.222 421.26909 0 3763.5324 23.881772
|
|
||||||
9250 19682.985 119.25528 0 3764.2524 1.533906
|
|
||||||
9300 19857.159 86.947891 0 3764.1996 -4.5024234
|
|
||||||
9350 20060.359 49.452616 0 3764.3338 -1.493574
|
|
||||||
9400 19561.395 141.85818 0 3764.3387 -3.1573118
|
|
||||||
9450 19134.008 221.07861 0 3764.4133 -0.60832086
|
|
||||||
9500 18369.624 362.74228 0 3764.5244 -0.37049085
|
|
||||||
9550 18146.354 404.01981 0 3764.4558 10.150467
|
|
||||||
9600 15002.89 991.64237 0 3769.9553 51.550272
|
|
||||||
9650 18607.005 318.66284 0 3764.4045 3.3985276
|
|
||||||
9700 18489.496 340.51647 0 3764.4972 2.941698
|
|
||||||
9750 19635.157 128.29122 0 3764.4315 -14.101437
|
|
||||||
9800 18284.554 378.61 0 3764.6385 -7.2125841
|
|
||||||
9850 17756.297 476.00442 0 3764.2076 -4.4238573
|
|
||||||
9900 18996.512 246.68301 0 3764.5557 -5.0986512
|
|
||||||
9950 19432.438 165.78467 0 3764.3843 -3.7163888
|
|
||||||
10000 19336.629 183.60921 0 3764.4664 -0.93973872
|
|
||||||
Loop time of 3.69311 on 1 procs for 10000 steps with 81 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.113802 (3.08147)
|
|
||||||
Neigh time (%) = 0.0713954 (1.93321)
|
|
||||||
Comm time (%) = 0.0130091 (0.352253)
|
|
||||||
Outpt time (%) = 0.0163274 (0.442104)
|
|
||||||
Other time (%) = 3.47857 (94.191)
|
|
||||||
|
|
||||||
Nlocal: 81 ave 81 max 81 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 69 ave 69 max 69 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 636 ave 636 max 636 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 636
|
|
||||||
Ave neighs/atom = 7.85185
|
|
||||||
Neighbor list builds = 991
|
|
||||||
Dangerous builds = 933
|
|
||||||
@ -1,310 +0,0 @@
|
|||||||
LAMMPS (10 Jan 2012)
|
|
||||||
# Simple rigid body system
|
|
||||||
|
|
||||||
units lj
|
|
||||||
atom_style atomic
|
|
||||||
|
|
||||||
pair_style lj/cut 2.5
|
|
||||||
|
|
||||||
read_data data.rigid
|
|
||||||
orthogonal box = (-12 -12 -12) to (12 12 12)
|
|
||||||
1 by 2 by 2 MPI processor grid
|
|
||||||
81 atoms
|
|
||||||
|
|
||||||
velocity all create 100.0 4928459
|
|
||||||
|
|
||||||
# unconnected bodies
|
|
||||||
|
|
||||||
#group clump1 id <> 1 9
|
|
||||||
#group clump2 id <> 10 18
|
|
||||||
#group clump3 id <> 19 27
|
|
||||||
#group clump4 id <> 28 36
|
|
||||||
#group clump5 id <> 37 45
|
|
||||||
#group clump6 id <> 46 54
|
|
||||||
#group clump7 id <> 55 63
|
|
||||||
#group clump8 id <> 64 72
|
|
||||||
#group clump9 id <> 73 81
|
|
||||||
|
|
||||||
#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
|
||||||
|
|
||||||
# 1 chain of connected bodies
|
|
||||||
|
|
||||||
#group clump1 id <> 1 9
|
|
||||||
#group clump2 id <> 9 18
|
|
||||||
#group clump3 id <> 18 27
|
|
||||||
#group clump4 id <> 27 36
|
|
||||||
#group clump5 id <> 36 45
|
|
||||||
#group clump6 id <> 45 54
|
|
||||||
#group clump7 id <> 54 63
|
|
||||||
#group clump8 id <> 63 72
|
|
||||||
#group clump9 id <> 72 81
|
|
||||||
|
|
||||||
#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9
|
|
||||||
|
|
||||||
# 2 chains of connected bodies
|
|
||||||
|
|
||||||
group clump1 id <> 1 9
|
|
||||||
9 atoms in group clump1
|
|
||||||
group clump2 id <> 9 18
|
|
||||||
10 atoms in group clump2
|
|
||||||
group clump3 id <> 18 27
|
|
||||||
10 atoms in group clump3
|
|
||||||
group clump4 id <> 27 36
|
|
||||||
10 atoms in group clump4
|
|
||||||
group clump5 id <> 37 45
|
|
||||||
9 atoms in group clump5
|
|
||||||
group clump6 id <> 45 54
|
|
||||||
10 atoms in group clump6
|
|
||||||
group clump7 id <> 54 63
|
|
||||||
10 atoms in group clump7
|
|
||||||
group clump8 id <> 63 72
|
|
||||||
10 atoms in group clump8
|
|
||||||
group clump9 id <> 72 81
|
|
||||||
10 atoms in group clump9
|
|
||||||
|
|
||||||
fix 1 all poems group clump1 clump2 clump3 clump4
|
|
||||||
1 clusters, 4 bodies, 3 joints, 36 atoms
|
|
||||||
fix 2 all poems group clump5 clump6 clump7 clump8 clump9
|
|
||||||
1 clusters, 5 bodies, 4 joints, 45 atoms
|
|
||||||
|
|
||||||
neigh_modify exclude group clump1 clump1
|
|
||||||
neigh_modify exclude group clump2 clump2
|
|
||||||
neigh_modify exclude group clump3 clump3
|
|
||||||
neigh_modify exclude group clump4 clump4
|
|
||||||
neigh_modify exclude group clump5 clump5
|
|
||||||
neigh_modify exclude group clump6 clump6
|
|
||||||
neigh_modify exclude group clump7 clump7
|
|
||||||
neigh_modify exclude group clump8 clump8
|
|
||||||
neigh_modify exclude group clump9 clump9
|
|
||||||
|
|
||||||
thermo 100
|
|
||||||
dump 1 all atom 50 dump.rigid
|
|
||||||
|
|
||||||
timestep 0.0001
|
|
||||||
thermo 50
|
|
||||||
run 10000
|
|
||||||
WARNING: More than one fix poems (fix_poems.cpp:331)
|
|
||||||
WARNING: More than one fix poems (fix_poems.cpp:331)
|
|
||||||
WARNING: One or more atoms are time integrated more than once (modify.cpp:240)
|
|
||||||
Memory usage per processor = 2.24533 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 196.00047 3632.2347 0 3668.5311 -2.7403788
|
|
||||||
50 12167.633 1505.5478 0 3758.8133 35.125973
|
|
||||||
100 17556.978 512.66277 0 3763.9549 11.137534
|
|
||||||
150 19579.586 138.04942 0 3763.8987 -29.953971
|
|
||||||
200 19757.51 105.30542 0 3764.1036 -0.030645317
|
|
||||||
250 18218.374 390.10747 0 3763.8804 13.711001
|
|
||||||
300 19383.039 174.40688 0 3763.8586 5.7240693
|
|
||||||
350 20125.986 36.972611 0 3764.0071 1.9559205
|
|
||||||
400 18888.816 266.10975 0 3764.0386 9.6362168
|
|
||||||
450 19307.656 188.2511 0 3763.743 1.9326206
|
|
||||||
500 16331.197 738.56392 0 3762.8597 9.1715579
|
|
||||||
550 19318.722 186.16172 0 3763.7027 3.0115336
|
|
||||||
600 19455.268 161.20621 0 3764.0336 0.55208034
|
|
||||||
650 18487.011 340.03216 0 3763.5528 -8.0359122
|
|
||||||
700 17321.201 556.32471 0 3763.9545 -13.631751
|
|
||||||
750 18979.187 249.04389 0 3763.7082 -2.6072455
|
|
||||||
800 19342.456 181.85552 0 3763.7918 8.1918726
|
|
||||||
850 19070.641 232.19342 0 3763.7936 7.3148472
|
|
||||||
900 19478.873 156.65987 0 3763.8586 2.4284987
|
|
||||||
950 19912.415 76.437437 0 3763.9216 -1.4667227
|
|
||||||
1000 16003.749 802.39753 0 3766.0548 46.642188
|
|
||||||
1050 19859.583 86.64176 0 3764.3424 -2.1961943
|
|
||||||
1100 19229.575 203.61488 0 3764.6473 -10.632365
|
|
||||||
1150 18821.6 279.15861 0 3764.64 -0.89495035
|
|
||||||
1200 19392.695 173.59744 0 3764.8373 1.8508753
|
|
||||||
1250 16459.624 717.32104 0 3765.3995 33.478127
|
|
||||||
1300 19343.863 182.59043 0 3764.7874 0.75890736
|
|
||||||
1350 20019.643 57.503573 0 3764.8448 0.31444671
|
|
||||||
1400 18549.582 329.31436 0 3764.4221 10.738303
|
|
||||||
1450 15163.926 957.47586 0 3765.6103 -17.92346
|
|
||||||
1500 19223.687 204.15182 0 3764.0939 -1.613452
|
|
||||||
1550 18147.996 404.12678 0 3764.8668 8.4194792
|
|
||||||
1600 18615.043 317.42471 0 3764.6548 -2.3288881
|
|
||||||
1650 20120.654 38.887882 0 3764.935 -8.7620352
|
|
||||||
1700 19450.908 162.98242 0 3765.0025 2.3254787
|
|
||||||
1750 19374.63 177.37994 0 3765.2744 8.9328764
|
|
||||||
1800 19424.404 167.93955 0 3765.0514 0.081221207
|
|
||||||
1850 17936.104 442.8692 0 3764.3699 6.6014634
|
|
||||||
1900 19982.594 64.406495 0 3764.8868 -2.9529141
|
|
||||||
1950 16215.626 761.95548 0 3764.8491 13.995806
|
|
||||||
2000 18584.494 322.10724 0 3763.6801 7.1652003
|
|
||||||
2050 20107.964 41.026031 0 3764.723 -0.31084595
|
|
||||||
2100 20002.303 60.598606 0 3764.7288 -6.7920431
|
|
||||||
2150 16950.12 626.52975 0 3765.4408 3.5077027
|
|
||||||
2200 20010.956 58.807784 0 3764.5404 -10.861982
|
|
||||||
2250 18982.743 247.00649 0 3762.3293 -0.53838506
|
|
||||||
2300 18401.159 354.90522 0 3762.5273 1.0923853
|
|
||||||
2350 19390.592 172.92882 0 3763.7792 -3.3521232
|
|
||||||
2400 16078.693 786.77936 0 3764.3151 -16.207246
|
|
||||||
2450 18869.645 268.89132 0 3763.27 11.210758
|
|
||||||
2500 19689.703 117.31993 0 3763.5612 4.3700595
|
|
||||||
2550 18867.605 269.38371 0 3763.3847 -5.673697
|
|
||||||
2600 17024.852 610.68855 0 3763.4389 6.2927269
|
|
||||||
2650 18723.802 296.52976 0 3763.9005 2.4475504
|
|
||||||
2700 19752.355 105.40597 0 3763.2494 -0.38635488
|
|
||||||
2750 19524.414 147.78984 0 3763.4221 -1.5733395
|
|
||||||
2800 17840.968 459.3254 0 3763.2085 29.661669
|
|
||||||
2850 18887.52 265.43414 0 3763.1231 3.7534553
|
|
||||||
2900 20160.325 29.79531 0 3763.1888 2.8076367
|
|
||||||
2950 17931.673 442.25832 0 3762.9386 4.1038365
|
|
||||||
3000 19003.992 243.57426 0 3762.832 3.5213285
|
|
||||||
3050 18907.933 261.70341 0 3763.1725 6.1845639
|
|
||||||
3100 19086.668 229.05632 0 3763.6245 -1.7059047
|
|
||||||
3150 19524.328 148.10446 0 3763.7208 -13.257029
|
|
||||||
3200 19888.015 80.720451 0 3763.6863 -5.9850932
|
|
||||||
3250 18329.653 367.80596 0 3762.1862 2.5356842
|
|
||||||
3300 17774.857 472.07926 0 3763.7194 26.05786
|
|
||||||
3350 18586.91 322.11111 0 3764.1316 5.7227572
|
|
||||||
3400 18142.722 404.27409 0 3764.0373 22.972948
|
|
||||||
3450 19641.028 126.721 0 3763.9484 4.4124099
|
|
||||||
3500 19716.345 112.83226 0 3764.0073 3.0970704
|
|
||||||
3550 19750.966 106.4596 0 3764.0458 -1.2020093
|
|
||||||
3600 19385.115 174.22116 0 3764.0572 -0.30312978
|
|
||||||
3650 19806.188 96.296016 0 3764.1086 1.3884533
|
|
||||||
3700 19632.503 128.4744 0 3764.1231 5.4783086
|
|
||||||
3750 19984.029 63.34637 0 3764.0924 -7.6169503
|
|
||||||
3800 19391.726 173.11834 0 3764.1788 -5.5199774
|
|
||||||
3850 19701.864 115.6328 0 3764.1262 -4.613059
|
|
||||||
3900 19071.277 232.53842 0 3764.2563 0.60414949
|
|
||||||
3950 19543.806 144.70463 0 3763.9279 3.9673805
|
|
||||||
4000 17072.153 601.63639 0 3763.1462 14.038181
|
|
||||||
4050 19472.634 157.9704 0 3764.0138 0.075484598
|
|
||||||
4100 19458.162 160.55562 0 3763.919 1.7856979
|
|
||||||
4150 19028.89 239.83121 0 3763.6997 11.420854
|
|
||||||
4200 20109.582 39.912078 0 3763.9088 -2.4825779
|
|
||||||
4250 19501.856 151.85318 0 3763.308 4.4374703
|
|
||||||
4300 19953.632 68.83941 0 3763.9565 -1.9144758
|
|
||||||
4350 19109.358 225.03756 0 3763.8075 0.43487388
|
|
||||||
4400 19762.511 104.29295 0 3764.0171 2.7984598
|
|
||||||
4450 19722.718 111.70804 0 3764.0632 2.2845927
|
|
||||||
4500 19915.846 75.911584 0 3764.0312 4.1625614
|
|
||||||
4550 19884.847 81.607953 0 3763.987 2.0252211
|
|
||||||
4600 18612.632 317.21746 0 3764.0011 5.1726513
|
|
||||||
4650 19078.336 230.90268 0 3763.9279 5.205472
|
|
||||||
4700 19715.75 112.95427 0 3764.019 4.3237781
|
|
||||||
4750 19742.684 107.93515 0 3763.9878 2.1485577
|
|
||||||
4800 19197.053 208.91261 0 3763.9225 -2.943785
|
|
||||||
4850 19760.387 104.71117 0 3764.0421 -4.0934577
|
|
||||||
4900 17998.47 431.02848 0 3764.0784 13.811824
|
|
||||||
4950 19604.398 133.53703 0 3763.9811 -5.5636088
|
|
||||||
5000 19232.029 202.51843 0 3764.0053 -1.8269075
|
|
||||||
5050 19715.235 112.97181 0 3763.9412 1.7390053
|
|
||||||
5100 19398.744 171.53062 0 3763.8906 3.3491974
|
|
||||||
5150 19314.84 187.15985 0 3763.982 2.8628327
|
|
||||||
5200 19694.326 116.88381 0 3763.9813 0.87055141
|
|
||||||
5250 19863.902 85.505146 0 3764.0056 -0.59127781
|
|
||||||
5300 18854.279 272.69199 0 3764.2251 0.97585642
|
|
||||||
5350 20102.125 41.375281 0 3763.9911 3.4442258
|
|
||||||
5400 18613.294 317.12781 0 3764.0342 9.5393349
|
|
||||||
5450 19559.083 141.5345 0 3763.5869 3.6962703
|
|
||||||
5500 17569.068 510.18672 0 3763.7179 13.24936
|
|
||||||
5550 19270.914 194.90196 0 3763.5898 3.8986118
|
|
||||||
5600 19498.122 153.15583 0 3763.9191 -3.4776966
|
|
||||||
5650 19777.463 101.36242 0 3763.8555 -11.848632
|
|
||||||
5700 19084.468 229.69625 0 3763.8569 1.2585904
|
|
||||||
5750 18724.734 296.2904 0 3763.8337 2.6582121
|
|
||||||
5800 19386.427 173.81408 0 3763.8932 4.2211994
|
|
||||||
5850 19803.648 96.837994 0 3764.1802 1.3140639
|
|
||||||
5900 19673.781 120.82275 0 3764.1155 -2.5154465
|
|
||||||
5950 19736.953 109.09143 0 3764.0827 -2.2181212
|
|
||||||
6000 19790.274 99.158109 0 3764.0237 -3.68098
|
|
||||||
6050 19545.34 144.53706 0 3764.0444 0.39182955
|
|
||||||
6100 17986.935 433.2002 0 3764.114 10.030916
|
|
||||||
6150 19723.117 111.58597 0 3764.015 2.7481914
|
|
||||||
6200 19196.262 209.2757 0 3764.139 -4.1838898
|
|
||||||
6250 19595.664 135.40327 0 3764.2299 -4.9572417
|
|
||||||
6300 20066.143 48.26479 0 3764.2173 -2.0440702
|
|
||||||
6350 19658.915 123.66551 0 3764.2054 6.3983302
|
|
||||||
6400 16099.375 783.30808 0 3764.6738 10.626182
|
|
||||||
6450 18777.763 287.09552 0 3764.4591 -4.455207
|
|
||||||
6500 16707.737 670.37041 0 3764.3958 13.941367
|
|
||||||
6550 19762.607 104.62762 0 3764.3696 0.16306805
|
|
||||||
6600 19257.046 198.21098 0 3764.3305 -5.4407238
|
|
||||||
6650 19832.195 91.712241 0 3764.3409 -1.9458256
|
|
||||||
6700 19850.998 88.250674 0 3764.3614 5.8183659
|
|
||||||
6750 19413.067 169.26039 0 3764.2728 6.1295075
|
|
||||||
6800 19765.494 103.96165 0 3764.2383 -3.7688435
|
|
||||||
6850 16858.457 642.54223 0 3764.4787 4.5079169
|
|
||||||
6900 19982.921 63.847652 0 3764.3885 -9.1345046
|
|
||||||
6950 19913.352 76.606013 0 3764.2639 -2.5724183
|
|
||||||
7000 19224.043 204.40946 0 3764.4174 8.8267535
|
|
||||||
7050 19611.945 132.75353 0 3764.5952 -1.2121033
|
|
||||||
7100 18439.385 350.13652 0 3764.8375 -10.124288
|
|
||||||
7150 19682.442 120.04202 0 3764.9386 -3.6256683
|
|
||||||
7200 19422.224 168.10408 0 3764.8122 0.82487728
|
|
||||||
7250 18329.588 370.25204 0 3764.6202 11.648525
|
|
||||||
7300 19708.59 114.99145 0 3764.7304 0.046523759
|
|
||||||
7350 19816.323 95.213196 0 3764.9026 -0.47763944
|
|
||||||
7400 17665.439 493.59617 0 3764.9737 -0.91038002
|
|
||||||
7450 19566.729 141.55672 0 3765.0251 -5.4595222
|
|
||||||
7500 19814.753 95.678399 0 3765.077 2.7766353
|
|
||||||
7550 18372.821 362.40112 0 3764.7753 14.250033
|
|
||||||
7600 19501.443 153.75428 0 3765.1326 7.1710143
|
|
||||||
7650 19668.707 122.7639 0 3765.117 -7.9237216
|
|
||||||
7700 19679.165 120.74844 0 3765.0382 -2.2087708
|
|
||||||
7750 19318.592 187.36213 0 3764.8791 5.2470406
|
|
||||||
7800 18421.715 352.99021 0 3764.419 9.1913905
|
|
||||||
7850 18895.708 265.3653 0 3764.5705 5.549395
|
|
||||||
7900 19577.99 139.06024 0 3764.614 -9.4076317
|
|
||||||
7950 19740.609 109.09893 0 3764.7672 -9.8961255
|
|
||||||
8000 18940.832 256.98999 0 3764.5514 3.9687427
|
|
||||||
8050 18969.072 252.07733 0 3764.8685 -4.0865115
|
|
||||||
8100 18105.878 411.85769 0 3764.798 6.9985575
|
|
||||||
8150 17720.026 483.41227 0 3764.8985 -9.9691828
|
|
||||||
8200 19228.141 204.22365 0 3764.9906 4.5129102
|
|
||||||
8250 18208.089 392.95005 0 3764.8183 -1.1095191
|
|
||||||
8300 17975.092 435.94429 0 3764.665 17.753982
|
|
||||||
8350 18763.356 290.24792 0 3764.9434 2.4934075
|
|
||||||
8400 20081.591 46.079041 0 3764.8922 -1.2146918
|
|
||||||
8450 19112.458 225.50295 0 3764.847 -4.35039
|
|
||||||
8500 19307.507 189.3956 0 3764.86 5.0874862
|
|
||||||
8550 19181.088 212.75782 0 3764.8111 0.25341129
|
|
||||||
8600 18801.701 282.9206 0 3764.7171 -11.907333
|
|
||||||
8650 18881.312 268.25685 0 3764.7961 7.0176888
|
|
||||||
8700 15686.277 860.48983 0 3765.356 21.424289
|
|
||||||
8750 18618.866 316.47733 0 3764.4154 -4.6552691
|
|
||||||
8800 18339.56 368.23406 0 3764.4489 2.6401219
|
|
||||||
8850 19445.679 163.71793 0 3764.7697 -2.4895575
|
|
||||||
8900 19121.794 223.5113 0 3764.5842 -5.0630299
|
|
||||||
8950 14402.118 1099.2335 0 3766.2923 -7.4933486
|
|
||||||
9000 19175.071 213.69795 0 3764.637 -5.6657242
|
|
||||||
9050 19412.386 169.60603 0 3764.4924 -12.723782
|
|
||||||
9100 18455.972 346.68851 0 3764.4611 9.1721288
|
|
||||||
9150 19954.848 69.041959 0 3764.3841 -0.91356236
|
|
||||||
9200 19613.768 132.03036 0 3764.2097 4.9013519
|
|
||||||
9250 15254.687 939.82439 0 3764.7665 11.510878
|
|
||||||
9300 19048.696 236.62627 0 3764.1625 0.67464829
|
|
||||||
9350 18952.271 254.3769 0 3764.0568 8.2625973
|
|
||||||
9400 17082.985 600.49483 0 3764.0105 -9.9046787
|
|
||||||
9450 16757.345 660.90075 0 3764.1128 21.116304
|
|
||||||
9500 19841.884 89.284407 0 3763.7073 -0.64193305
|
|
||||||
9550 19304.212 189.00596 0 3763.86 -12.873723
|
|
||||||
9600 16227.696 759.23524 0 3764.3641 11.721944
|
|
||||||
9650 17820.924 463.01451 0 3763.1857 3.9496789
|
|
||||||
9700 19354.393 179.78068 0 3763.9275 -2.6872013
|
|
||||||
9750 13935.985 1183.7739 0 3764.5119 10.647433
|
|
||||||
9800 19587.907 136.31855 0 3763.7087 5.5549859
|
|
||||||
9850 19080.946 230.80379 0 3764.3124 -4.0577518
|
|
||||||
9900 19455.883 161.42232 0 3764.3637 -1.6117009
|
|
||||||
9950 18749.317 292.29982 0 3764.3955 3.9849608
|
|
||||||
10000 18721.798 297.49023 0 3764.4899 1.6710415
|
|
||||||
Loop time of 3.89194 on 4 procs for 10000 steps with 81 atoms
|
|
||||||
|
|
||||||
Pair time (%) = 0.0295593 (0.7595)
|
|
||||||
Neigh time (%) = 0.0209811 (0.539092)
|
|
||||||
Comm time (%) = 0.258437 (6.6403)
|
|
||||||
Outpt time (%) = 0.0221968 (0.570326)
|
|
||||||
Other time (%) = 3.56077 (91.4908)
|
|
||||||
|
|
||||||
Nlocal: 20.25 ave 36 max 0 min
|
|
||||||
Histogram: 1 0 1 0 0 0 0 0 0 2
|
|
||||||
Nghost: 16 ave 33 max 2 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
|
||||||
Neighs: 162.75 ave 371 max 0 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 1 0 1
|
|
||||||
|
|
||||||
Total # of neighbors = 651
|
|
||||||
Ave neighs/atom = 8.03704
|
|
||||||
Neighbor list builds = 993
|
|
||||||
Dangerous builds = 949
|
|
||||||
Some files were not shown because too many files have changed in this diff Show More
Reference in New Issue
Block a user